3-chloro-4-(trifluoromethyl)benzonitrile

• ChemBase ID: 287768
• Molecular Formular: C8H3ClF3N
• Molecular Mass: 205.5643296
• Monoisotopic Mass: 204.99061144
• SMILES: N#Cc1ccc(C(F)(F)F)c(Cl)c1
• Canonical SMILES: N#Cc1ccc(c(c1)Cl)C(F)(F)F
• InChI: InChI=1S/C8H3ClF3N/c9-7-3-5(4-13)1-2-6(7)8(10,11)12/h1-3H
• InChIKey: IWZFPSVQIDJRAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 3-chloro-4-(trifluoromethyl)benzonitrile
• Synonyms: 3-Chloro-4-(trifluoromethyl)benzonitrile; 3-Chloro-4-(trifluoromethyl)benzonitrile, JRD; 3-氯-4-(三氟甲基)苯腈, JRD

Database IDs

• CAS Number: 1092460-79-1
• MDL Number: MFCD04972703
• PubChem SID: 180673299
• PubChem CID: 20305072

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: 15.367289 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: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 95+%; 97%