2-(3-chlorophenyl)acetic acid

• ChemBase ID: 69966
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: C(=O)(Cc1cc(ccc1)Cl)O
• Canonical SMILES: OC(=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C8H7ClO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: WFPMUFXQDKMVCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)acetic acid
• IUPAC Traditional name: M-chlorophenylacetic acid
• Synonyms: 3-Chlorophenylacetic acid; m-CHLOROPHENYLACETIC ACID; 3-Chlorophenylacetic acid; 3-Chlorophenylacetic acid 98+%; 2-(3-chlorophenyl)acetic acid; 3-氯苯乙酸

Database IDs

• CAS Number: 1878-65-5
• EC Number: 217-520-0
• MDL Number: MFCD00004332
• Beilstein Number: 2045103
• PubChem SID: 162035691; 24892858
• PubChem CID: 15879

CALCULATED PROPERTIES

• Acid pKa: 3.7656724
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4796827
• LogD (pH = 7.4): -1.0627725
• Log P: 2.2150388
• Molar Refractivity: 42.1704 cm^3
• Polarizability: 16.422083 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 130°C; 76-79 °C(lit.); 76-80°C; 77-80°C
• Hydrophobicity(logP): 2.127

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%; 98+%
• Linear Formula: ClC6H4CH2CO2H

DETAILS

MP Biomedicals - 05214249

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C63359

Packaging
10, 50 g in poly bottle