4-bromo-2-methoxybenzonitrile

• ChemBase ID: 67054
• Molecular Formular: C8H6BrNO
• Molecular Mass: 212.04334
• Monoisotopic Mass: 210.96327582
• SMILES: C(#N)c1c(cc(cc1)Br)OC
• Canonical SMILES: COc1cc(Br)ccc1C#N
• InChI: InChI=1S/C8H6BrNO/c1-11-8-4-7(9)3-2-6(8)5-10/h2-4H,1H3
• InChIKey: QRUOZMVYROKPOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methoxybenzonitrile
• IUPAC Traditional name: 4-bromo-2-methoxybenzonitrile
• Synonyms: 4-Bromo-2-methoxybenzonitrile; 4-Bromo-2-methoxy-benzonitrile

Database IDs

• CAS Number: 330793-38-9
• MDL Number: MFCD06738651
• PubChem SID: 162032790
• PubChem CID: 22346702

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: 17.523212 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%