3-chloro-2-fluoro-6-(trifluoromethyl)benzonitrile

• ChemBase ID: 297017
• Molecular Formular: C8H2ClF4N
• Molecular Mass: 223.5547928
• Monoisotopic Mass: 222.98118963
• SMILES: c1cc(c(c(c1C(F)(F)F)C#N)F)Cl
• Canonical SMILES: N#Cc1c(F)c(Cl)ccc1C(F)(F)F
• InChI: InChI=1S/C8H2ClF4N/c9-6-2-1-5(8(11,12)13)4(3-14)7(6)10/h1-2H
• InChIKey: AVIILPWTQMSBOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-fluoro-6-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 3-chloro-2-fluoro-6-(trifluoromethyl)benzonitrile
• Synonyms: 3-Chloro-2-fluoro-6-(trifluoromethyl)benzonitrile, JRD; 3-氯-2-氟-6-(三氟甲基)苯甲腈, JRD

Database IDs

• MDL Number: MFCD11519382
• PubChem SID: 180682548
• PubChem CID: 15452060

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.453937
• LogD (pH = 7.4): 3.453937
• Log P: 3.453937
• Molar Refractivity: 42.7745 cm^3
• Polarizability: 15.312651 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%