2-(3-bromophenyl)acetic acid

• ChemBase ID: 7923
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: c1(cccc(c1)CC(=O)O)Br
• Canonical SMILES: OC(=O)Cc1cccc(c1)Br
• InChI: InChI=1S/C8H7BrO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: KYNNBXCGXUOREX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)acetic acid
• IUPAC Traditional name: M-bromophenylacetic acid
• Synonyms: 3-Bromophenylacetic acid; m-BROMOPHENYLACETIC ACID; 2-(3-bromophenyl)acetic acid; 3-Bromophenylacetic acid; (3-Bromophenyl)acetic acid; 3-溴苯乙酸

Database IDs

• CAS Number: 1878-67-7
• EC Number: 217-522-1
• MDL Number: MFCD00004330
• Beilstein Number: 2045104
• PubChem SID: 24857367; 160971230
• PubChem CID: 74653

CALCULATED PROPERTIES

• Acid pKa: 3.178581
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.08235953
• LogD (pH = 7.4): -1.069388
• Log P: 2.3797467
• Molar Refractivity: 44.9884 cm^3
• Polarizability: 17.418144 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102°C; 100-102°C; 101 - 102°C; 98-102 °C; 98-102 °C(lit.)
• Hydrophobicity(logP): 2.277

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (T); 95%; 98%; 98+%
• Grade: purum
• Linear Formula: BrC6H4CH2CO2H

DETAILS

MP Biomedicals - 05202213

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 288861

Packaging
1, 5, 25 g in glass bottle