3-chloro-5-(trifluoromethoxy)benzonitrile

• ChemBase ID: 296146
• Molecular Formular: C8H3ClF3NO
• Molecular Mass: 221.5637296
• Monoisotopic Mass: 220.98552606
• SMILES: c1c(cc(cc1OC(F)(F)F)Cl)C#N
• Canonical SMILES: N#Cc1cc(cc(c1)Cl)OC(F)(F)F
• InChI: InChI=1S/C8H3ClF3NO/c9-6-1-5(4-13)2-7(3-6)14-8(10,11)12/h1-3H
• InChIKey: RXIPYHUMXOYSSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(trifluoromethoxy)benzonitrile
• IUPAC Traditional name: 3-chloro-5-(trifluoromethoxy)benzonitrile
• Synonyms: 3-Chloro-5-(trifluoromethoxy)benzonitrile; 3-氯-5-(三氟甲氧基)苯甲腈

Database IDs

• MDL Number: MFCD06660309
• PubChem SID: 180681677
• PubChem CID: 17750737

CALCULATED PROPERTIES

• 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: 16.1609 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

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%