methyl 3-bromo-4-cyanobenzoate

• ChemBase ID: 292477
• Molecular Formular: C9H6BrNO2
• Molecular Mass: 240.05344
• Monoisotopic Mass: 238.95819044
• SMILES: COC(=O)c1cc(Br)c(cc1)C#N
• Canonical SMILES: COC(=O)c1ccc(c(c1)Br)C#N
• InChI: InChI=1S/C9H6BrNO2/c1-13-9(12)6-2-3-7(5-11)8(10)4-6/h2-4H,1H3
• InChIKey: NPUBMRDPZDMJDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-4-cyanobenzoate
• IUPAC Traditional name: methyl 3-bromo-4-cyanobenzoate
• Synonyms: Methyl 3-bromo-4-cyanobenzoate

Database IDs

• CAS Number: 942598-44-9
• PubChem SID: 180678008
• PubChem CID: 23379143

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6015716
• LogD (pH = 7.4): 2.6015716
• Log P: 2.6015716
• Molar Refractivity: 51.4277 cm^3
• Polarizability: 19.497663 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%