3-bromonaphthalene-1-carboxylic acid

• ChemBase ID: 271226
• Molecular Formular: C11H7BrO2
• Molecular Mass: 251.07608
• Monoisotopic Mass: 249.96294146
• SMILES: c1(C(=O)O)c2c(cc(c1)Br)cccc2
• Canonical SMILES: Brc1cc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C11H7BrO2/c12-8-5-7-3-1-2-4-9(7)10(6-8)11(13)14/h1-6H,(H,13,14)
• InChIKey: SBGVNBGHCCLMRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromonaphthalene-1-carboxylic acid
• IUPAC Traditional name: 3-bromonaphthalene-1-carboxylic acid
• Synonyms: 3-bromonaphthalene-1-carboxylic acid; 3-Bromo-naphthalene-1-carboxylic acid

Database IDs

• CAS Number: 16726-66-2
• MDL Number: MFCD06658377
• PubChem SID: 164327136
• PubChem CID: 11708609

CALCULATED PROPERTIES

• Acid pKa: 3.4909925
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3887255
• LogD (pH = 7.4): 0.011002238
• Log P: 3.389058
• Molar Refractivity: 57.3872 cm^3
• Polarizability: 22.87883 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 4.02

Product Information

• Purity: 95%; 97%