4-bromo-3-formylbenzonitrile

• ChemBase ID: 797788
• Molecular Formular: C8H4BrNO
• Molecular Mass: 210.02746
• Monoisotopic Mass: 208.94762575
• SMILES: c1(cc(c(cc1)Br)C=O)C#N
• Canonical SMILES: O=Cc1cc(C#N)ccc1Br
• InChI: InChI=1S/C8H4BrNO/c9-8-2-1-6(4-10)3-7(8)5-11/h1-3,5H
• InChIKey: BFXZVSRDZFPABM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-formylbenzonitrile
• IUPAC Traditional name: 4-bromo-3-formylbenzonitrile
• Synonyms: 4-Bromo-3-formyl-benzonitrile

Database IDs

• CAS Number: 89003-95-2

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: 16.924911 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%