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

• ChemBase ID: 7586
• Molecular Formular: C9H5ClF3N
• Molecular Mass: 219.5909096
• Monoisotopic Mass: 219.00626151
• SMILES: c1(ccc(c(c1)CC#N)Cl)C(F)(F)F
• Canonical SMILES: N#CCc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C9H5ClF3N/c10-8-2-1-7(9(11,12)13)5-6(8)3-4-14/h1-2,5H,3H2
• InChIKey: KTMVZYQQKJZSFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-chloro-5-(trifluoromethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[2-chloro-5-(trifluoromethyl)phenyl]acetonitrile
• Synonyms: 4-Chloro-3-(cyanomethyl)benzotrifluoride; 2-Chloro-5-(trifluoromethyl)phenylacetonitrile; 2-Chloro-5-(trifluoromethyl)benzyl cyanide; 2-Chloro-5-(trifluoromethyl)phenylacetonitrile; 2-氯-5-(三氟甲基)苯基乙腈

Database IDs

• CAS Number: 22902-88-1
• EC Number: 000-000-0
• MDL Number: MFCD01631472
• Beilstein Number: 1960651
• PubChem SID: 160970893
• PubChem CID: 2778124

CALCULATED PROPERTIES

• Acid pKa: 12.599783
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.150836
• LogD (pH = 7.4): 3.1508334
• Log P: 3.1508362
• Molar Refractivity: 47.1234 cm^3
• Polarizability: 17.008549 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-32°C; 30-34°C
• Boiling Point: 140-142°C/12mm; 140-142°C/12mm

Safety Information

• Storage Warning: TOXIC; Toxic/Harmful
• 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%