2-[2-chloro-3-(trifluoromethyl)phenyl]acetonitrile

• ChemBase ID: 296621
• Molecular Formular: C9H5ClF3N
• Molecular Mass: 219.5909096
• Monoisotopic Mass: 219.00626151
• SMILES: c1cc(c(c(c1)C(F)(F)F)Cl)CC#N
• Canonical SMILES: N#CCc1cccc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C9H5ClF3N/c10-8-6(4-5-14)2-1-3-7(8)9(11,12)13/h1-3H,4H2
• InChIKey: QQKIPJWEPDGSLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-chloro-3-(trifluoromethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[2-chloro-3-(trifluoromethyl)phenyl]acetonitrile
• Synonyms: 2-Chloro-3-(trifluoromethyl)phenylacetonitrile; 2-氯-3-(三氟甲基)苯乙腈

Database IDs

• CAS Number: 22902-81-4
• MDL Number: MFCD04115991
• PubChem SID: 180682152
• PubChem CID: 5199605

CALCULATED PROPERTIES

• Acid pKa: 12.644691
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.150836
• LogD (pH = 7.4): 3.1508336
• Log P: 3.1508362
• Molar Refractivity: 47.1234 cm^3
• Polarizability: 17.021826 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-59°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: H301-H312-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 97%