5-bromonaphthalene-2-carboxylic acid

• ChemBase ID: 65906
• Molecular Formular: C11H7BrO2
• Molecular Mass: 251.07608
• Monoisotopic Mass: 249.96294146
• SMILES: c1cc(c2c(c1)cc(cc2)C(=O)O)Br
• Canonical SMILES: OC(=O)c1ccc2c(c1)cccc2Br
• InChI: InChI=1S/C11H7BrO2/c12-10-3-1-2-7-6-8(11(13)14)4-5-9(7)10/h1-6H,(H,13,14)
• InChIKey: QPOQPJDDJJNVRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromonaphthalene-2-carboxylic acid
• IUPAC Traditional name: 5-bromonaphthalene-2-carboxylic acid
• Synonyms: 5-Bromo-2-naphthoic acid

Database IDs

• CAS Number: 1013-83-8
• MDL Number: MFCD08236734
• PubChem SID: 162031645
• PubChem CID: 14960646

CALCULATED PROPERTIES

• Acid pKa: 3.9867551
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8668561
• LogD (pH = 7.4): 0.22244053
• Log P: 3.389058
• Molar Refractivity: 57.3872 cm^3
• Polarizability: 22.879135 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%