2-(chloromethyl)benzoic acid

• ChemBase ID: 69475
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: C(=O)(c1c(cccc1)CCl)O
• Canonical SMILES: ClCc1ccccc1C(=O)O
• InChI: InChI=1S/C8H7ClO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: YTEUDCIEJDRJTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)benzoic acid
• IUPAC Traditional name: 2-(chloromethyl)benzoic acid
• Synonyms: 2-(Chloromethyl)benzoic acid; α-Chloro-o-toluic acid; 2-(Chloromethyl)benzoic acid

Database IDs

• CAS Number: 85888-81-9
• MDL Number: MFCD06208434
• Beilstein Number: 1940772
• PubChem SID: 162035201
• PubChem CID: 296106

CALCULATED PROPERTIES

• Acid pKa: 3.8014474
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.51727325
• LogD (pH = 7.4): -1.0436465
• Log P: 2.2180707
• Molar Refractivity: 43.1811 cm^3
• Polarizability: 16.350595 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.147

Safety Information

• Storage Warning: Corrosive; IRRITANT
• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0% (GC); 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C8H7ClO2