methyl 3-bromonaphthalene-1-carboxylate

• ChemBase ID: 118536
• Molecular Formular: C12H9BrO2
• Molecular Mass: 265.10266
• Monoisotopic Mass: 263.97859153
• SMILES: c1(C(=O)OC)c2c(cc(c1)Br)cccc2
• Canonical SMILES: COC(=O)c1cc(Br)cc2c1cccc2
• InChI: InChI=1S/C12H9BrO2/c1-15-12(14)11-7-9(13)6-8-4-2-3-5-10(8)11/h2-7H,1H3
• InChIKey: BAIYNFZNNISXSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromonaphthalene-1-carboxylate
• IUPAC Traditional name: methyl 3-bromonaphthalene-1-carboxylate
• Synonyms: methyl 3-bromo-1-naphthoate

Database IDs

• CAS Number: 16650-63-8
• MDL Number: MFCD06658478
• PubChem SID: 162102815
• PubChem CID: 11311609

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: 24.949076 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.939

Product Information

• Purity: 95%