2-chloro-2-phenylacetic acid

• ChemBase ID: 108141
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: OC(=O)C(Cl)c1ccccc1
• Canonical SMILES: ClC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C8H7ClO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)
• InChIKey: QKSGIGXOKHZCQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2-phenylacetic acid
• IUPAC Traditional name: chloro(phenyl)acetic acid
• Synonyms: Chlorophenylacetic acid; Phenylchloroacetic acid; α-Chlorophenylacetic acid; chloro(phenyl)acetic acid; α-CHLOROPHENYLACETIC ACID; 氯苯基乙酸; 苯基氯乙酸; α-氯苯基乙酸

Database IDs

• CAS Number: 4755-72-0
• EC Number: 225-284-5
• MDL Number: MFCD00037753
• PubChem SID: 162095468
• PubChem CID: 98950

CALCULATED PROPERTIES

• Acid pKa: 3.7787871
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5277413
• LogD (pH = 7.4): -1.0215684
• Log P: 2.2504275
• Molar Refractivity: 41.7548 cm^3
• Polarizability: 16.381369 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 1.727

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (T); 95%; 97.0%
• Empirical Formula (Hill Notation): C8H7ClO2

DETAILS

MP Biomedicals - 05206214

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 690899

Packaging
1 g in poly tube