3-(chloromethyl)benzoic acid

• ChemBase ID: 68719
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: C(=O)(c1cc(ccc1)CCl)O
• Canonical SMILES: ClCc1cccc(c1)C(=O)O
• InChI: InChI=1S/C8H7ClO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: PBSUMBYSVFTMNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)benzoic acid
• IUPAC Traditional name: 3-(chloromethyl)benzoic acid
• Synonyms: 3-Chloromethylbenzoic Acid; NSC 49611; α-Chloro-m-toluic acid; 3-(Chloromethyl)benzoic acid; 3-(Chloromethyl)benzoic acid; alpha-Chloro-m-toluic acid; 3-Carboxybenzyl chloride; 间氯甲基苯甲酸; 3-(氯甲基)苯甲酸

Database IDs

• CAS Number: 31719-77-4
• MDL Number: MFCD00191922
• Beilstein Number: 637114
• PubChem SID: 24866564; 162034449
• PubChem CID: 241752

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.92301
• Log P: 2.2180707
• Molar Refractivity: 43.1811 cm^3
• Polarizability: 16.350279 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.0308967
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7382292

PROPERTIES

Physical Property

• Solubility: methanol: soluble20 mg/mL, clear
• Melting Point: 136-138 °C(lit.); 136-138°C; 136-138°C; 136-142 °C
• Hydrophobicity(logP): 2.447

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Corrosive/Harmful/Lachrymatory; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 20/21/22-34; 34
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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: ≥97.0% (HPLC); 95%; 95+%; 97%
• Grade: purum
• Linear Formula: ClCH2C6H4CO2H

DETAILS

Sigma Aldrich - 424315

Packaging
5, 25 g in glass bottle