benzoic acid

• ChemBase ID: 3440
• Molecular Formular: C7H6O2
• Molecular Mass: 122.12134
• Monoisotopic Mass: 122.03677943
• SMILES: OC(=O)c1ccccc1
• Canonical SMILES: OC(=O)c1ccccc1
• InChI: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
• InChIKey: WPYMKLBDIGXBTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzoic acid
• IUPAC Traditional name: benzoic acid
• Synonyms: Melting point standard 121-123°C; Benzoic Acid; Mettler-Toledo® Calibration substance ME 18555, Benzoic acid; Benzoic acid, ACS; Benzenecarboxylic acid; BENZOIC ACID FREE ACID; BENZOIC ACID ACS REAGENT GRADE; Benzoic acid; Benzoic acid; Carboxybenzene; E210; Dracylic acid; Acidum benzoicum; U - Methoxyamine hydrochloride; Benzoic acid 99.5+%; 熔点标准品 121-123°C; 苯甲酸; Mettler-Toledo® 校准物质 ME 18555，苯甲酸; 苯甲酸, ACS; 苯甲酸; O-甲胲 盐酸盐; 甲氧基胺 盐酸盐; 甲氧胺盐酸盐; 甲氧胺 盐酸盐

Database IDs

• CAS Number: 593-56-6; 65-85-0
• EC Number: 200-618-2
• MDL Number: MFCD00002398
• Beilstein Number: 636131
• Merck Index: 141091
• PubChem SID: 24859861; 46504911; 24850906; 24866769; 24859857; 24871516; 160966879; 24886630; 24900869; 24854555; 24846920; 24847571; 24900868
• PubChem CID: 243
• CHEBI ID: 30746
• CHEMBL: 541
• Chemspider ID: 238
• DrugBank ID: DB03793
• FEMA ID: 2131
• Gmelin ID: 2946
• KEGG ID: D00038
• MeSH Name: benzoic+acid
• Unique Ingredient Identifier: 8SKN0B0MIM
• Wikipedia Title: Benzoic_acid
• Council of Europe Number: 21
• Flavis Number: 8.021
• E Number: E210

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0752335
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19342963
• LogD (pH = 7.4): -1.4835135
• Log P: 1.6308287
• Molar Refractivity: 33.3142 cm^3
• Polarizability: 12.654471 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.72
• LOG S: -1.24
• Solubility (Water): 7.08e+00 g/l

PROPERTIES

• Solubility: 2.9 g/L in water
• Apperance: Colorless crystalline solid; Cryst.; Crystalline
• Melting Point: 121-123 °C (±0.3°C); 121-124°C; 121-125 °C(lit.); 122 °C; 122.41°C (source)
• Boiling Point: 132-133 °C/10 mmHg; 249 °C(lit.); 249.2°C; 249°C; 250 °C at 1013 hPa
• Flash Point: 121 °C; 121.1°C; 121.5°C (250.7°F); 121°C(250°F); 249.8 °F
• Auto Ignition Point: 1061 °F; 570°C (1058°F); 574 °C at 1013 hPa
• Density: 1.27 g/cm^3; 1.32; 1.321 g/cm^3 at 20 °C
• Refractive Index: 1.5397
• Vapor Pressure: .0011 hPa at 20 °C; 10 mmHg ( 132 °C)
• Vapor Density: 4.2 (air = 1); 4.21 (vs air)
• pKa: 4.202
• Transition Temperature: solidification point 121-124 °C; solidification point 122-123 °C
• pH: 3-5 (20 °C, 0.1%)
• Organoleptic: balsam

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Harmful
• RTECS: DG0875000
• European Hazard Symbols: Nature polluting (N); X; Irritant (Xi); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 1
• Hazard Class: 9
• Packing Group: 3; III
• Australian Hazchem: 2X
• Risk Statements: 22-36/37; 37-41; R:22-36/37/38-58
• Safety Statements: 26-36; 26-39