methyl 5-bromonaphthalene-2-carboxylate

• ChemBase ID: 806530
• Molecular Formular: C12H9BrO2
• Molecular Mass: 265.10266
• Monoisotopic Mass: 263.97859153
• SMILES: c1cc2c(c(c1)Br)ccc(c2)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)cccc2Br
• InChI: InChI=1S/C12H9BrO2/c1-15-12(14)9-5-6-10-8(7-9)3-2-4-11(10)13/h2-7H,1H3
• InChIKey: KNUWUXJWMBRWJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromonaphthalene-2-carboxylate
• IUPAC Traditional name: methyl 5-bromonaphthalene-2-carboxylate
• Synonyms: METHYL 5-BROMO-2-NAPHTHOATE

Database IDs

• CAS Number: 67878-76-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7349522
• LogD (pH = 7.4): 3.7349522
• Log P: 3.7349522
• Molar Refractivity: 62.1563 cm^3
• Polarizability: 24.949379 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%