4-(2-bromoethyl)benzoic acid

• ChemBase ID: 796873
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: c1(C(=O)O)ccc(cc1)CCBr
• Canonical SMILES: BrCCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H9BrO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: BKMRWJWLBHHGCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromoethyl)benzoic acid
• IUPAC Traditional name: 4-(2-bromoethyl)benzoic acid
• Synonyms: 4-(2-BroMoethyl)benzoic acid

Database IDs

• CAS Number: 52062-92-7

CALCULATED PROPERTIES

• Acid pKa: 4.225278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3974352
• LogD (pH = 7.4): -0.3238714
• Log P: 2.6922274
• Molar Refractivity: 50.9196 cm^3
• Polarizability: 19.039072 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%