4-bromo-3-methoxybenzonitrile

• ChemBase ID: 294460
• Molecular Formular: C8H6BrNO
• Molecular Mass: 212.04334
• Monoisotopic Mass: 210.96327582
• SMILES: N#Cc1ccc(Br)c(OC)c1
• Canonical SMILES: COc1cc(C#N)ccc1Br
• InChI: InChI=1S/C8H6BrNO/c1-11-8-4-6(5-10)2-3-7(8)9/h2-4H,1H3
• InChIKey: TWBFZKKJFREYES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methoxybenzonitrile
• IUPAC Traditional name: 4-bromo-3-methoxybenzonitrile
• Synonyms: 4-Bromo-3-methoxybenzonitrile

Database IDs

• CAS Number: 120315-65-3
• PubChem SID: 180679991
• PubChem CID: 22591181

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4404233
• LogD (pH = 7.4): 2.4404233
• Log P: 2.4404233
• Molar Refractivity: 45.8656 cm^3
• Polarizability: 17.528141 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%