4-chloro-2,6-difluorobenzonitrile

• ChemBase ID: 296164
• Molecular Formular: C7H2ClF2N
• Molecular Mass: 173.5472864
• Monoisotopic Mass: 172.98438319
• SMILES: c1c(cc(c(c1F)C#N)F)Cl
• Canonical SMILES: N#Cc1c(F)cc(cc1F)Cl
• InChI: InChI=1S/C7H2ClF2N/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2H
• InChIKey: ABNYHMNNQYZWIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,6-difluorobenzonitrile
• IUPAC Traditional name: 4-chloro-2,6-difluorobenzonitrile
• Synonyms: 4-Chloro-2,6-difluorobenzonitrile; 4-氯-2,6-二氟苯甲腈

Database IDs

• MDL Number: MFCD06660237
• PubChem SID: 180681695
• PubChem CID: 17750686

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7187905
• LogD (pH = 7.4): 2.7187905
• Log P: 2.7187905
• Molar Refractivity: 37.0172 cm^3
• Polarizability: 13.605847 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-103°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%