2-bromo-2-(4-chlorophenyl)acetic acid

• ChemBase ID: 142198
• Molecular Formular: C8H6BrClO2
• Molecular Mass: 249.48904
• Monoisotopic Mass: 247.92396911
• SMILES: c1cc(ccc1C(C(=O)O)Br)Cl
• Canonical SMILES: BrC(c1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C8H6BrClO2/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7H,(H,11,12)
• InChIKey: KKOAAWLOOHBFQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-(4-chlorophenyl)acetic acid
• IUPAC Traditional name: bromo(4-chlorophenyl)acetic acid
• Synonyms: alpha-Bromo-4-chlorophenylacetic acid; α-Bromo-4-chlorophenylacetic acid; α-溴-4-氯苯乙酸

Database IDs

• CAS Number: 3381-73-5
• MDL Number: MFCD08276760
• PubChem SID: 24882962; 162236428
• PubChem CID: 10490868

CALCULATED PROPERTIES

• Acid pKa: 2.7360952
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.34408304
• LogD (pH = 7.4): -0.4587571
• Log P: 3.0399675
• Molar Refractivity: 49.5431 cm^3
• Polarizability: 19.321743 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-99 °C; 95-99°C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 22-34; 34
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501; 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%
• Empirical Formula (Hill Notation): C8H6BrClO2

DETAILS

Sigma Aldrich - 638676

Packaging
5, 25 g in glass bottle