3-(bromomethyl)benzoic acid

• ChemBase ID: 33192
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: C(=O)(c1cc(CBr)ccc1)O
• Canonical SMILES: BrCc1cccc(c1)C(=O)O
• InChI: InChI=1S/C8H7BrO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: FTPAHNNMUYOHOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)benzoic acid
• IUPAC Traditional name: 3-(bromomethyl)benzoic acid
• Synonyms: α-Bromo-m-toluic Acid; 3-Carboxybenzyl Bromide; NSC 57780; m-Bromomethylbenzoic Acid; 3-(Bromomethyl)benzoic acid

Database IDs

• CAS Number: 6515-58-8
• MDL Number: MFCD00045839
• PubChem SID: 160996499
• PubChem CID: 245650

CALCULATED PROPERTIES

• Acid pKa: 4.035023
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9276793
• LogD (pH = 7.4): -0.73507196
• Log P: 2.4035661
• Molar Refractivity: 46.1646 cm^3
• Polarizability: 17.304707 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 115 - 130°C; 136-140°C
• Hydrophobicity(logP): 2.667

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 85%; 95%