2-chloro-6-(trifluoromethyl)benzonitrile

• ChemBase ID: 296722
• Molecular Formular: C8H3ClF3N
• Molecular Mass: 205.5643296
• Monoisotopic Mass: 204.99061144
• SMILES: c1cc(c(c(c1)Cl)C#N)C(F)(F)F
• Canonical SMILES: N#Cc1c(Cl)cccc1C(F)(F)F
• InChI: InChI=1S/C8H3ClF3N/c9-7-3-1-2-6(5(7)4-13)8(10,11)12/h1-3H
• InChIKey: DFPYRBFQHBGIKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 2-chloro-6-(trifluoromethyl)benzonitrile
• Synonyms: 2-Chloro-6-(trifluoromethyl)benzonitrile; 2-氯-6-(三氟甲基)苯腈, JRD

Database IDs

• MDL Number: MFCD03412191
• PubChem SID: 180682253
• PubChem CID: 10867457

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3112352
• LogD (pH = 7.4): 3.3112352
• Log P: 3.3112352
• Molar Refractivity: 42.5581 cm^3
• Polarizability: 15.371489 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-54°C

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: 9-26-36/37-60
• TSCA Listed: 否
• 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%