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

• ChemBase ID: 41636
• Molecular Formular: C9H3ClF3N3
• Molecular Mass: 245.5884296
• Monoisotopic Mass: 244.99675945
• SMILES: c1(cc(c(nc1)C(C#N)C#N)Cl)C(F)(F)F
• Canonical SMILES: N#CC(c1ncc(cc1Cl)C(F)(F)F)C#N
• InChI: InChI=1S/C9H3ClF3N3/c10-7-1-6(9(11,12)13)4-16-8(7)5(2-14)3-15/h1,4-5H
• InChIKey: VTOFPCYTNQCBJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01315462
• PubChem SID: 162046399
• PubChem CID: 2773884

CALCULATED PROPERTIES

• Acid pKa: 7.5943203
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1081192
• LogD (pH = 7.4): 1.8973336
• Log P: 2.111642
• Molar Refractivity: 49.8655 cm^3
• Polarizability: 18.006336 Å^3
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 °C; 210°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%