2-bromo-2-phenylacetic acid

• ChemBase ID: 69946
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: C(=O)(C(Br)c1ccccc1)O
• Canonical SMILES: BrC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C8H7BrO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)
• InChIKey: WAKFRZBXTKUFIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-phenylacetic acid
• IUPAC Traditional name: bromo(phenyl)acetic acid
• Synonyms: 2-bromo-2-phenylacetic acid; α-BROMOPHENYLACETIC ACID; Alpha-Bromophenylacetic acid; alpha-Bromophenylacetic acid; α-Bromophenylacetic acid; α-溴苯乙酸

Database IDs

• CAS Number: 4870-65-9
• EC Number: 225-477-4
• MDL Number: MFCD00004206
• PubChem SID: 24892009; 162035671
• PubChem CID: 97919

CALCULATED PROPERTIES

• Acid pKa: 3.056772
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.025355695
• LogD (pH = 7.4): -1.0315294
• Log P: 2.4359229
• Molar Refractivity: 44.7383 cm^3
• Polarizability: 17.336824 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 83°C; 82-83 °C(lit.)
• Hydrophobicity(logP): 1.947

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-36/37
• Safety Statements: 26-27-28-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335
• GHS Precautionary statements: 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: 95%; 95+%; 98%
• Linear Formula: C6H5CH(Br)CO2H

DETAILS

MP Biomedicals - 05210791

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B75859

Packaging
5, 25, 100 g in glass bottle