4-chloro-5-fluoroquinazoline

• ChemBase ID: 261766
• Molecular Formular: C8H4ClFN2
• Molecular Mass: 182.5821632
• Monoisotopic Mass: 182.00470404
• SMILES: c12c(ncnc2cccc1F)Cl
• Canonical SMILES: Fc1cccc2c1c(Cl)ncn2
• InChI: InChI=1S/C8H4ClFN2/c9-8-7-5(10)2-1-3-6(7)11-4-12-8/h1-4H
• InChIKey: NRVNUZHSKMEHOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-fluoroquinazoline
• IUPAC Traditional name: 4-chloro-5-fluoroquinazoline
• Synonyms: 4-chloro-5-fluoroquinazoline

Database IDs

• MDL Number: MFCD08703154
• PubChem SID: 164317676
• PubChem CID: 11974445

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3919787
• LogD (pH = 7.4): 2.3919861
• Log P: 2.3919864
• Molar Refractivity: 44.883 cm^3
• Polarizability: 17.672333 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.976

Product Information

• Purity: 95%