4-chloro-2-(difluoromethyl)quinazoline

• ChemBase ID: 269725
• Molecular Formular: C9H5ClF2N2
• Molecular Mass: 214.5992064
• Monoisotopic Mass: 214.01093229
• SMILES: n1c(nc2c(c1Cl)cccc2)C(F)F
• Canonical SMILES: FC(c1nc2ccccc2c(n1)Cl)F
• InChI: InChI=1S/C9H5ClF2N2/c10-7-5-3-1-2-4-6(5)13-9(14-7)8(11)12/h1-4,8H
• InChIKey: LKIIDXBEGXVCHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(difluoromethyl)quinazoline
• IUPAC Traditional name: 4-chloro-2-(difluoromethyl)quinazoline
• Synonyms: 4-chloro-2-(difluoromethyl)quinazoline

Database IDs

• MDL Number: MFCD11193508
• PubChem SID: 164325635
• PubChem CID: 28973205

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0797079
• LogD (pH = 7.4): 3.0797079
• Log P: 3.0797079
• Molar Refractivity: 49.4298 cm^3
• Polarizability: 19.299356 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 2.018

Product Information

• Purity: 95%