4-bromonaphthalene-1-carboxylic acid

• ChemBase ID: 87807
• Molecular Formular: C11H7BrO2
• Molecular Mass: 251.07608
• Monoisotopic Mass: 249.96294146
• SMILES: O=C(c1ccc(c2ccccc12)Br)O
• Canonical SMILES: OC(=O)c1ccc(c2c1cccc2)Br
• InChI: InChI=1S/C11H7BrO2/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H,(H,13,14)
• InChIKey: FIJIPZQZVLCOMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromonaphthalene-1-carboxylic acid
• IUPAC Traditional name: 4-bromonaphthalene-1-carboxylic acid
• Synonyms: 4-Bromonaphthalene-1-carboxylic acid; 4-Bromo-1-naphthoic acid 98%

Database IDs

• CAS Number: 16650-55-8
• MDL Number: MFCD00094221
• PubChem SID: 162074847
• PubChem CID: 282591

CALCULATED PROPERTIES

• Acid pKa: 3.600707
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4943823
• LogD (pH = 7.4): 0.046265416
• Log P: 3.389058
• Molar Refractivity: 57.3872 cm^3
• Polarizability: 22.88218 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-200°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold