4-chloro-2-(trifluoromethyl)benzonitrile

• ChemBase ID: 94990
• Molecular Formular: C8H3ClF3N
• Molecular Mass: 205.5643296
• Monoisotopic Mass: 204.99061144
• SMILES: FC(c1c(ccc(c1)Cl)C#N)(F)F
• Canonical SMILES: N#Cc1ccc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C8H3ClF3N/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-3H
• InChIKey: GRNQHTXPUDZMGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 4-chloro-2-(trifluoromethyl)benzonitrile
• Synonyms: 4-Chloro-2-(trifluoromethyl)benzonitrile; 5-Chloro-2-cyanobenzotrifluoride 98%; 4-Chloro-2-(trifluoromethyl)benzonitrile; 5-Chloro-2-cyanobenzotrifluoride; 4-Chloro-2-(trifluoromethyl)benzonitrile; 4-氯-2-三氟甲基苯甲腈

Database IDs

• CAS Number: 320-41-2
• MDL Number: MFCD00060671
• PubChem SID: 162081641
• PubChem CID: 2773495

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: 15.355656 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 109°C/10mm
• Refractive Index: 1.4950

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H312-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 97%