3-cyano-4-fluorobenzoyl chloride

• ChemBase ID: 98803
• Molecular Formular: C8H3ClFNO
• Molecular Mass: 183.5669232
• Monoisotopic Mass: 182.98871962
• SMILES: ClC(=O)c1cc(c(cc1)F)C#N
• Canonical SMILES: N#Cc1cc(ccc1F)C(=O)Cl
• InChI: InChI=1S/C8H3ClFNO/c9-8(12)5-1-2-7(10)6(3-5)4-11/h1-3H
• InChIKey: AZBJLJVMWLMSAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-4-fluorobenzoyl chloride
• IUPAC Traditional name: 3-cyano-4-fluorobenzoyl chloride
• Synonyms: 3-Cyano-4-fluorobenzoyl chloride

Database IDs

• MDL Number: MFCD03094338
• PubChem SID: 162085168
• PubChem CID: 2773933

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1629565
• LogD (pH = 7.4): 2.1629565
• Log P: 2.1629565
• Molar Refractivity: 43.1107 cm^3
• Polarizability: 15.704585 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive