methyl 4-bromonaphthalene-1-carboxylate

• ChemBase ID: 75480
• Molecular Formular: C12H9BrO2
• Molecular Mass: 265.10266
• Monoisotopic Mass: 263.97859153
• SMILES: O=C(c1ccc(c2ccccc12)Br)OC
• Canonical SMILES: COC(=O)c1ccc(c2c1cccc2)Br
• InChI: InChI=1S/C12H9BrO2/c1-15-12(14)10-6-7-11(13)9-5-3-2-4-8(9)10/h2-7H,1H3
• InChIKey: NSWYFJWAOXYZDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromonaphthalene-1-carboxylate
• IUPAC Traditional name: methyl 4-bromonaphthalene-1-carboxylate
• Synonyms: Methyl 4-bromo-1-naphthoate 98%; Methyl 4-bromo-1-naphthoate

Database IDs

• CAS Number: 35615-97-5
• MDL Number: MFCD09475914
• PubChem SID: 162040398
• PubChem CID: 22711886

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: 24.952465 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%