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

• ChemBase ID: 7096
• Molecular Formular: C9H5ClF3N
• Molecular Mass: 219.5909096
• Monoisotopic Mass: 219.00626151
• SMILES: c1(ccc(c(c1)CC#N)C(F)(F)F)Cl
• Canonical SMILES: N#CCc1cc(Cl)ccc1C(F)(F)F
• InChI: InChI=1S/C9H5ClF3N/c10-7-1-2-8(9(11,12)13)6(5-7)3-4-14/h1-2,5H,3H2
• InChIKey: XCPSZOAJWIBKNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-chloro-2-(trifluoromethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[5-chloro-2-(trifluoromethyl)phenyl]acetonitrile
• Synonyms: 5-Chloro-2-(trifluoromethyl)phenylacetonitrile; 5-Chloro-2-(trifluoromethyl)benzyl cyanide; 5-Chloro-2-(trifluoromethyl)phenylacetonitrile; 5-氯-2-三氟甲基苯乙腈

Database IDs

• CAS Number: 261763-26-2
• MDL Number: MFCD01631357
• PubChem SID: 160970403
• PubChem CID: 2778126

CALCULATED PROPERTIES

• Acid pKa: 12.550124
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.150836
• LogD (pH = 7.4): 3.1508331
• Log P: 3.1508362
• Molar Refractivity: 47.1234 cm^3
• Polarizability: 17.005184 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-63°C

Safety Information

• Storage Warning: TOXIC; Toxic
• 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: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H312-H332-H315-H319
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%