3-(2-bromoacetyl)benzoic acid

• ChemBase ID: 87583
• Molecular Formular: C9H7BrO3
• Molecular Mass: 243.05408
• Monoisotopic Mass: 241.95785608
• SMILES: OC(=O)c1cc(ccc1)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C9H7BrO3/c10-5-8(11)6-2-1-3-7(4-6)9(12)13/h1-4H,5H2,(H,12,13)
• InChIKey: QKEFOVJZNPELQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromoacetyl)benzoic acid
• IUPAC Traditional name: 3-(2-bromoacetyl)benzoic acid
• Synonyms: 3-(2-Bromoacetyl)benzoic acid; 3-Carboxyphenacyl bromide; 2-Bromo-1-(3-carboxyphenyl)ethanone; 3-(Bromoacetyl)benzoic acid

Database IDs

• CAS Number: 62423-73-8
• MDL Number: MFCD03789105
• PubChem SID: 162074623
• PubChem CID: 2756835

CALCULATED PROPERTIES

• Acid pKa: 3.9093819
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3146616
• LogD (pH = 7.4): -1.2974037
• Log P: 1.9113153
• Molar Refractivity: 51.4537 cm^3
• Polarizability: 19.278723 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-154°C

Safety Information

• Storage Warning: Irritant/Light Sensitive/Store under Argon

Product Information

• Purity: 95+%