4-bromo-1-hydroxynaphthalene-2-carboxylic acid

• ChemBase ID: 113215
• Molecular Formular: C11H7BrO3
• Molecular Mass: 267.07548
• Monoisotopic Mass: 265.95785608
• SMILES: c1(c(c2c(c(c1)Br)cccc2)O)C(=O)O
• Canonical SMILES: OC(=O)c1cc(Br)c2c(c1O)cccc2
• InChI: InChI=1S/C11H7BrO3/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,13H,(H,14,15)
• InChIKey: ORABWYPHDRBFAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-hydroxynaphthalene-2-carboxylic acid
• IUPAC Traditional name: 4-bromo-1-hydroxynaphthalene-2-carboxylic acid
• Synonyms: 4-Bromo-1-hydroxy-2-naphthoic acid

Database IDs

• CAS Number: 5813-37-6
• MDL Number: MFCD00021504
• PubChem SID: 162097629
• PubChem CID: 289393

CALCULATED PROPERTIES

• Acid pKa: 2.5441296
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8818966
• LogD (pH = 7.4): 0.22602244
• Log P: 3.7354927
• Molar Refractivity: 59.3681 cm^3
• Polarizability: 23.547886 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.326

Product Information

• Purity: 95+%