2-chloro-3-(trifluoromethyl)benzonitrile

• ChemBase ID: 296144
• Molecular Formular: C8H3ClF3N
• Molecular Mass: 205.5643296
• Monoisotopic Mass: 204.99061144
• SMILES: c1cc(c(c(c1)C(F)(F)F)Cl)C#N
• Canonical SMILES: N#Cc1cccc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C8H3ClF3N/c9-7-5(4-13)2-1-3-6(7)8(10,11)12/h1-3H
• InChIKey: GANPUEIPQFDYQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 2-chloro-3-(trifluoromethyl)benzonitrile
• Synonyms: 2-Chloro-3-cyanobenzotrifluoride; 2-Chloro-3-(trifluoromethyl)benzonitrile; 2-氯-3-三氟甲基苯腈

Database IDs

• CAS Number: 62584-32-1
• EC Number: None
• MDL Number: MFCD04115989
• PubChem SID: 180681675
• PubChem CID: 3606839

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: 15.381611 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-41°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: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 97%