5-chloro-2-(trifluoromethoxy)benzonitrile

• ChemBase ID: 296798
• Molecular Formular: C8H3ClF3NO
• Molecular Mass: 221.5637296
• Monoisotopic Mass: 220.98552606
• SMILES: c1cc(c(cc1Cl)C#N)OC(F)(F)F
• Canonical SMILES: N#Cc1cc(Cl)ccc1OC(F)(F)F
• InChI: InChI=1S/C8H3ClF3NO/c9-6-1-2-7(5(3-6)4-13)14-8(10,11)12/h1-3H
• InChIKey: MBALELAICTYSDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(trifluoromethoxy)benzonitrile
• IUPAC Traditional name: 5-chloro-2-(trifluoromethoxy)benzonitrile
• Synonyms: 5-Chloro-2-(trifluoromethoxy)benzonitrile, JRD; 5-氯-2-(三氟甲氧基)苯甲腈, JRD

Database IDs

• MDL Number: MFCD11519364
• PubChem SID: 180682329
• PubChem CID: 57364464

CALCULATED PROPERTIES

• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8644984
• LogD (pH = 7.4): 3.8644984
• Log P: 3.8644984
• Molar Refractivity: 39.6547 cm^3
• Polarizability: 16.156315 Å^3

PROPERTIES

Physical Property

• Refractive Index: 1.4735

Safety Information

• 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: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 97%