7-bromo-3-hydroxynaphthalene-2-carboxylic acid

• ChemBase ID: 293749
• Molecular Formular: C11H7BrO3
• Molecular Mass: 267.07548
• Monoisotopic Mass: 265.95785608
• SMILES: O=C(O)c1c(O)cc2ccc(Br)cc2c1
• Canonical SMILES: Brc1ccc2c(c1)cc(c(c2)O)C(=O)O
• InChI: InChI=1S/C11H7BrO3/c12-8-2-1-6-5-10(13)9(11(14)15)4-7(6)3-8/h1-5,13H,(H,14,15)
• InChIKey: XZWXQSGFZHRDNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-3-hydroxynaphthalene-2-carboxylic acid
• IUPAC Traditional name: 7-bromo-3-hydroxynaphthalene-2-carboxylic acid
• Synonyms: 7-Bromo-3-hydroxy-2-naphthoic acid; 7-Bromo-3-hydroxy-naphthalene-2-carboxylic acid; 7-bromo-3-hydroxyNaphthalene-2-carboxylic acid

Database IDs

• CAS Number: 1779-11-9
• MDL Number: MFCD00137823
• PubChem SID: 180679280
• PubChem CID: 74503

CALCULATED PROPERTIES

• Acid pKa: 2.6926153
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0028456
• LogD (pH = 7.4): 0.23393151
• Log P: 3.7354927
• Molar Refractivity: 59.3681 cm^3
• Polarizability: 23.54085 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%