2-(bromomethyl)-5-nitrobenzonitrile

• ChemBase ID: 797979
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: c1(c(ccc(c1)[N+](=O)[O-])CBr)C#N
• Canonical SMILES: N#Cc1cc(ccc1CBr)[N+](=O)[O-]
• InChI: InChI=1S/C8H5BrN2O2/c9-4-6-1-2-8(11(12)13)3-7(6)5-10/h1-3H,4H2
• InChIKey: VIVZUXLVICWXPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-5-nitrobenzonitrile
• IUPAC Traditional name: 2-(bromomethyl)-5-nitrobenzonitrile
• Synonyms: 2-Bromomethyl-5-nitro-benzonitrile

Database IDs

• CAS Number: 288252-67-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5420635
• LogD (pH = 7.4): 2.5420635
• Log P: 2.5420635
• Molar Refractivity: 50.9505 cm^3
• Polarizability: 18.764553 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%