2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]acetonitrile

• ChemBase ID: 51741
• Molecular Formular: C8H4ClF3N2
• Molecular Mass: 220.5789696
• Monoisotopic Mass: 220.00151048
• SMILES: C(c1cc(c(nc1)CC#N)Cl)(F)(F)F
• Canonical SMILES: N#CCc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H4ClF3N2/c9-6-3-5(8(10,11)12)4-14-7(6)1-2-13/h3-4H,1H2
• InChIKey: QSFVBRUYPUNIPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]acetonitrile
• IUPAC Traditional name: 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]acetonitrile
• Synonyms: 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile; 2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-acetonitrile; 2-(3-Chloro-5-(trifluoroMethyl)pyridin-2-yl)acetonitrile; [3-chloro-5-(trifluoromethyl)pyridin-2-yl]acetonitrile

Database IDs

• CAS Number: 157764-10-8
• MDL Number: MFCD08444379
• PubChem SID: 162056504
• PubChem CID: 16227272

CALCULATED PROPERTIES

• Acid pKa: 11.168662
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.318984
• LogD (pH = 7.4): 2.3189397
• Log P: 2.319014
• Molar Refractivity: 44.5945 cm^3
• Polarizability: 16.258377 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C
• Boiling Point: 180 °C @ 0.9 mBar; 180°C@0.9mBar
• Hydrophobicity(logP): 1.839

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%