2,8-bis(trifluoromethyl)quinoline-4-carbonitrile

• ChemBase ID: 145109
• Molecular Formular: C12H4F6N2
• Molecular Mass: 290.1639792
• Monoisotopic Mass: 290.02786746
• SMILES: c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C#N
• Canonical SMILES: N#Cc1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H4F6N2/c13-11(14,15)8-3-1-2-7-6(5-19)4-9(12(16,17)18)20-10(7)8/h1-4H
• InChIKey: USLFWXIBZJRLCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-bis(trifluoromethyl)quinoline-4-carbonitrile
• IUPAC Traditional name: 2,8-bis(trifluoromethyl)quinoline-4-carbonitrile
• Synonyms: 2,8-Bis(trifluoromethyl)-4-quinolinecarbonitrile; 2,8-双(三氟甲基)-4-喹啉甲腈

Database IDs

• CAS Number: 151025-70-6
• MDL Number: MFCD00075129
• PubChem SID: 162239319
• PubChem CID: 18373981

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.128544
• LogD (pH = 7.4): 4.128544
• Log P: 4.128544
• Molar Refractivity: 57.2763 cm^3
• Polarizability: 21.259558 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-78 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H4F6N2