4-(chloromethyl)benzoic acid

• ChemBase ID: 81011
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: O=C(c1ccc(cc1)CCl)O
• Canonical SMILES: ClCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C8H7ClO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: OITNBJHJJGMFBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)benzoic acid
• IUPAC Traditional name: 4-(chloromethyl)benzoic acid
• Synonyms: α-Chloro-p-toluic acid; α-Chloro-p-toluylic acid; 4-(Chloromethyl)benzoic acid; alpha-Chloro-p-toluic acid; 4-Carboxybenzyl chloride; 4-(Chloromethyl)benzoic acid; α-氯-对甲苯酸; 对氯甲基苯甲酸; 4-(氯甲基)苯甲酸

Database IDs

• CAS Number: 1642-81-5
• EC Number: 216-697-1
• MDL Number: MFCD00002568
• Beilstein Number: 1907970
• PubChem SID: 24856400; 162068130
• PubChem CID: 74234

CALCULATED PROPERTIES

• Acid pKa: 4.065341
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7712122
• LogD (pH = 7.4): -0.9023307
• Log P: 2.2180707
• Molar Refractivity: 43.1811 cm^3
• Polarizability: 16.350231 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199-202°C; 201 - 202°C; 201-202 °C(lit.); 201-202°C; 202-205 °C
• Hydrophobicity(logP): 2.447

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34; 34-42/43
• Safety Statements: 20-26-36/37/39-45; 22-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318; H314-H334
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: ≥98.0% (T); 95%; 96%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C8H7ClO2

DETAILS

Sigma Aldrich - 270792

Packaging
10, 50 g in glass bottle