2-chloro-3-(difluoromethyl)quinoline

• ChemBase ID: 66206
• Molecular Formular: C10H6ClF2N
• Molecular Mass: 213.6111464
• Monoisotopic Mass: 213.01568332
• SMILES: n1c(c(cc2ccccc12)C(F)F)Cl
• Canonical SMILES: FC(c1cc2ccccc2nc1Cl)F
• InChI: InChI=1S/C10H6ClF2N/c11-9-7(10(12)13)5-6-3-1-2-4-8(6)14-9/h1-5,10H
• InChIKey: HDIMNLCODJNJNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(difluoromethyl)quinoline
• IUPAC Traditional name: 2-chloro-3-(difluoromethyl)quinoline
• Synonyms: 2-Chloro-3-(difluoromethyl)quinoline

Database IDs

• MDL Number: MFCD22124920
• PubChem SID: 162031945
• PubChem CID: 58336283

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3442092
• LogD (pH = 7.4): 3.3442104
• Log P: 3.3442104
• Molar Refractivity: 50.9294 cm^3
• Polarizability: 20.125544 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%