2-[5-chloro-2-(trifluoromethoxy)phenyl]acetonitrile

• ChemBase ID: 296988
• Molecular Formular: C9H5ClF3NO
• Molecular Mass: 235.5903096
• Monoisotopic Mass: 235.00117613
• SMILES: c1cc(c(cc1Cl)CC#N)OC(F)(F)F
• Canonical SMILES: N#CCc1cc(Cl)ccc1OC(F)(F)F
• InChI: InChI=1S/C9H5ClF3NO/c10-7-1-2-8(15-9(11,12)13)6(5-7)3-4-14/h1-2,5H,3H2
• InChIKey: LDKYCZDAPXYENY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-chloro-2-(trifluoromethoxy)phenyl]acetonitrile
• IUPAC Traditional name: 2-[5-chloro-2-(trifluoromethoxy)phenyl]acetonitrile
• Synonyms: 5-Chloro-2-(trifluoromethoxy)phenylacetonitrile, JRD; 5-氯-2-(三氟甲氧基)苯乙腈, JRD

Database IDs

• MDL Number: MFCD11519359
• PubChem SID: 180682519
• PubChem CID: 54027770

CALCULATED PROPERTIES

• Acid pKa: 12.883473
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7040992
• LogD (pH = 7.4): 3.7040977
• Log P: 3.7040992
• Molar Refractivity: 44.22 cm^3
• Polarizability: 17.799902 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-66°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 97%