3-chloro-4-fluorobenzoyl cyanide

• ChemBase ID: 97286
• Molecular Formular: C8H3ClFNO
• Molecular Mass: 183.5669232
• Monoisotopic Mass: 182.98871962
• SMILES: Clc1cc(ccc1F)C(=O)C#N
• Canonical SMILES: N#CC(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C8H3ClFNO/c9-6-3-5(8(12)4-11)1-2-7(6)10/h1-3H
• InChIKey: BGSVXOFUWAZGGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-fluorobenzoyl cyanide
• IUPAC Traditional name: 3-chloro-4-fluorobenzoyl cyanide
• Synonyms: 3-Chloro-4-fluorobenzoyl cyanide; (3-Chloro-4-fluorophenyl)(oxo)acetonitrile 98%; (3-Chloro-4-fluoro-phenyl)-oxo-acetonitrile

Database IDs

• CAS Number: 80277-45-8
• MDL Number: MFCD04972720
• PubChem SID: 162083897
• PubChem CID: 44717493

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4618497
• LogD (pH = 7.4): 2.4618497
• Log P: 2.4618497
• Molar Refractivity: 42.2562 cm^3
• Polarizability: 15.605432 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%