4-(bromomethyl)naphthalene-1-carboxylic acid

• ChemBase ID: 797952
• Molecular Formular: C12H9BrO2
• Molecular Mass: 265.10266
• Monoisotopic Mass: 263.97859153
• SMILES: c1cc2c(cc1)c(ccc2C(=O)O)CBr
• Canonical SMILES: BrCc1ccc(c2c1cccc2)C(=O)O
• InChI: InChI=1S/C12H9BrO2/c13-7-8-5-6-11(12(14)15)10-4-2-1-3-9(8)10/h1-6H,7H2,(H,14,15)
• InChIKey: FPUUDRJMMXKEMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)naphthalene-1-carboxylic acid
• IUPAC Traditional name: 4-(bromomethyl)naphthalene-1-carboxylic acid
• Synonyms: 4-Bromomethyl-naphthalene-1-carboxylic acid

Database IDs

• CAS Number: 30236-02-3

CALCULATED PROPERTIES

• Acid pKa: 3.623434
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5202965
• LogD (pH = 7.4): 0.058325157
• Log P: 3.3930428
• Molar Refractivity: 62.6148 cm^3
• Polarizability: 24.609674 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%