3-bromo-4-formylbenzonitrile

• ChemBase ID: 180303
• Molecular Formular: C8H4BrNO
• Molecular Mass: 210.02746
• Monoisotopic Mass: 208.94762575
• SMILES: N#Cc1cc(c(cc1)C=O)Br
• Canonical SMILES: N#Cc1ccc(c(c1)Br)C=O
• InChI: InChI=1S/C8H4BrNO/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3,5H
• InChIKey: ADHKMYHLJHBOKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-formylbenzonitrile
• IUPAC Traditional name: 3-bromo-4-formylbenzonitrile
• Synonyms: 2-bromo-4-cyanobenzaldehyde

Database IDs

• CAS Number: 89891-69-0
• PubChem SID: 164236213
• PubChem CID: 20510518

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.310597
• LogD (pH = 7.4): 2.310597
• Log P: 2.310597
• Molar Refractivity: 45.9864 cm^3
• Polarizability: 16.925234 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true