8-bromonaphthalene-1-carboxylic acid

• ChemBase ID: 87691
• Molecular Formular: C11H7BrO2
• Molecular Mass: 251.07608
• Monoisotopic Mass: 249.96294146
• SMILES: OC(=O)c1cccc2c1c(ccc2)Br
• Canonical SMILES: OC(=O)c1cccc2c1c(Br)ccc2
• InChI: InChI=1S/C11H7BrO2/c12-9-6-2-4-7-3-1-5-8(10(7)9)11(13)14/h1-6H,(H,13,14)
• InChIKey: DMEZDDHJCUHENA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromonaphthalene-1-carboxylic acid
• IUPAC Traditional name: 8-bromonaphthalene-1-carboxylic acid
• Synonyms: 8-Bromonaphthalene-1-carboxylic acid; 8-Bromo-1-carboxynaphthalene; 8-Bromo-1-naphthoic acid 98%; 8-bromo-1-naphthoic acid

Database IDs

• CAS Number: 1729-99-3
• MDL Number: MFCD00029357
• PubChem SID: 162074731
• PubChem CID: 72873

CALCULATED PROPERTIES

• Acid pKa: 3.4974825
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3949633
• LogD (pH = 7.4): 0.0129223745
• Log P: 3.389058
• Molar Refractivity: 57.3872 cm^3
• Polarizability: 22.88223 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-164°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 98%