2-bromo-6-methoxybenzonitrile

• ChemBase ID: 289980
• Molecular Formular: C8H6BrNO
• Molecular Mass: 212.04334
• Monoisotopic Mass: 210.96327582
• SMILES: N#Cc1c(OC)cccc1Br
• Canonical SMILES: COc1cccc(c1C#N)Br
• InChI: InChI=1S/C8H6BrNO/c1-11-8-4-2-3-7(9)6(8)5-10/h2-4H,1H3
• InChIKey: BRGJGSKDCPXSHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-methoxybenzonitrile
• IUPAC Traditional name: 2-bromo-6-methoxybenzonitrile
• Synonyms: 2-Bromo-6-methoxybenzonitrile; 2-Bromo-6-methoxy-benzonitrile

Database IDs

• CAS Number: 1245647-50-0
• PubChem SID: 180675511
• PubChem CID: 46941314

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: 17.527464 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%