InChI=1/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)

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Search term: YGSDEFSMJLZEOE
Found by InChIKey (skeleton match)

Inherent Properties, Identifiers and References

ChemSpider ID:	331
Empirical Formula:	C₇H₆O₃
Molecular Weight:	138.1207
Nominal Mass:	138 Da
Average Mass:	138.1207 Da
Monoisotopic Mass:	138.031694 Da

Systematic Name:

2-hydroxybenzoic acid

SMILES:

O=C(O)c1ccccc1O

InChI:

InChI=1/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)

InChIKey:

YGSDEFSMJLZEOE-UHFFFAOYAQ

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Wikipedia Article(s)

Salicylic acid (from the Latin word for the willow tree, Salix, from whose bark it can be obtained) is a beta hydroxy acid (BHA) with the formula C₆H₄(OH)COOH, where the OH group is adjacent to the carboxyl group. This colorless crystalline organic acid is widely used in organic synthesis and functions as a plant hormone. It is derived from the metabolism of salicin. In addition to being a compound that is chemically similar to but not identical to the active component of aspirin (acetylsalicylic acid), it is probably best known for its use in anti-acne treatments . It is poorly soluble in water (0.2 g/100 ml H₂O at 20°C). Read more... or Edit at Wikipedia...

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Supplemental Information

Links & References

HPLC Separation of Salicylic acid at pH 2.5 on Phenomenex Onyx C18 with UV Detection

User Data

experimental physchem properties

Melting Point: 158-160

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Melting Point: 158-160

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Melting Point: 161 C

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 211/20mm

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 211/20mm

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 211° (20 mm Hg)

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 211 C at 20 mm Hg

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 157(315F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Flash Point: 157(315F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Flash Point: 157 C

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Specific Gravity: 1.443

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Specific Gravity: 1.443

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Solubility: Soluble in alcohol, acetone, ether. Slightly soluble in cold water. More soluble in boiling water. Water solubility increased by Na3PO4, alkali acetates or alkali citrates

No description available

miscellaneous

Appearance: White to faint yellow crystalline powder; faint nutty odour

Visual appearance of the given substance.

Appearance: white powder

Visual appearance of the given substance.

Stability: Stable. Substances to be avoided include oxidizing agents, strong bases, iodine, fluorine. Combustible. Sensitive to light.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Toxicity: ORL-RAT LD50 891 mg kg-1, ORL-MUS LD50 480 mg kg-1

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

Safety: WARNING: Causes GI injury, skin and eye irritation

See Chemical Safety

Safety: WARNING: Causes GI injury, skin and eye irritation

See Chemical Safety

Safety: Safety glasses. Do not breathe dust.

See Chemical Safety

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

2-hydroxy-benzoic acid

Benzoic acid, o-hydroxy-

Hydroxybenzenecarboxylic acid

Hydroxybenzoic acid

Keralyt

Salicyclic acid

2-Hydroxybenzenecarboxylate

2-Hydroxybenzoate

o-Hydroxybenzoate

Phenol-2-carboxylate

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Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

Predicted Properties

LogP:	ACD/LogP: 2.06 XLogP: 2.40 ALOGPS: 1.96	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.93	ACD/LogD (pH 7.4):	-1.09
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	1
#H bond acceptors:	3	#H bond donors:	2
#Freely Rotating Bonds:	2	Polar Surface Area:	35.53 Å²
Index of Refraction:	1.615	Molar Refractivity:	35.06 cm³
Molar Volume:	100.3 cm³	Polarizability:	13.9 10^-24cm³
Surface Tension:	64.4 dyne/cm	Density:	1.375 g/cm³
Flash Point:	144.5 °C	Enthalpy of Vaporization:	61.16 kJ/mol
Boiling Point:	336.3 °C at 760 mmHg	Vapour Pressure:	4.45E-05 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.24
    Log Kow (Exper. database match) =  2.26
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-005  (Modified Grain method)
    MP  (exp database):  158 deg C
    BP  (exp database):  211 @ 20 mm Hg deg C
    VP  (exp database):  8.20E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0017 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3808
       log Kow used: 2.26 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2240 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3634.1 mg/L
    Wat Sol (Exper. database match) =  2240.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-008  atm-m3/mole
   Group Method:   5.60E-012  atm-m3/mole
   Exper Database: 7.34E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.522E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (exp database)
  Log Kaw used:  -6.523  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.783
      Log Koa (experimental database):  7.440

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9745
   Biowin2 (Non-Linear Model)     :   0.9876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0382  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6959  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7753
   Biowin6 (MITI Non-Linear Model):   0.8757
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8007
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.227 Pa (0.0017 mm Hg)
  Log Koa (Exp database): 7.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-005 
       Octanol/air (Koa) model:  6.76E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000478 
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  0.000541 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0001 E-12 cm3/molecule-sec
      Half-Life =     0.823 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.873 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000768 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.96
      Log Koc:  1.379 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.26 (expkow database)

 Volatilization from Water:
    Henry LC:  7.34E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 9.375E+004  hours   (3906 days)
    Half-Life from Model Lake : 1.023E+006  hours   (4.262E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.126           19.7         1000       
   Water     20.9            360          1000       
   Soil      78.8            720          1000       
   Sediment  0.102           3.24e+003    0          
     Persistence Time: 700 hr