5-bromonaphthalene-1-carboxylic acid

• ChemBase ID: 124269
• Molecular Formular: C11H7BrO2
• Molecular Mass: 251.07608
• Monoisotopic Mass: 249.96294146
• SMILES: c12c(C(=O)O)cccc1c(Br)ccc2
• Canonical SMILES: OC(=O)c1cccc2c1cccc2Br
• InChI: InChI=1S/C11H7BrO2/c12-10-6-2-3-7-8(10)4-1-5-9(7)11(13)14/h1-6H,(H,13,14)
• InChIKey: SZFXXNVLSUTKJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromonaphthalene-1-carboxylic acid
• IUPAC Traditional name: 5-bromonaphthalene-1-carboxylic acid
• Synonyms: 5-bromo-1-naphthoic acid; 5-bromoNaphthalene-1-carboxylic acid

Database IDs

• CAS Number: 16726-67-3
• MDL Number: MFCD00092713
• PubChem SID: 162218622
• PubChem CID: 697605

CALCULATED PROPERTIES

• Acid pKa: 3.6183472
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5114024
• LogD (pH = 7.4): 0.052509338
• Log P: 3.389058
• Molar Refractivity: 57.3872 cm^3
• Polarizability: 22.882105 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%