4-chloro-7-fluoroquinazoline

• ChemBase ID: 52659
• Molecular Formular: C8H4ClFN2
• Molecular Mass: 182.5821632
• Monoisotopic Mass: 182.00470404
• SMILES: c1c(cc2c(c1)c(ncn2)Cl)F
• Canonical SMILES: Fc1ccc2c(c1)ncnc2Cl
• InChI: InChI=1S/C8H4ClFN2/c9-8-6-2-1-5(10)3-7(6)11-4-12-8/h1-4H
• InChIKey: JHBYQJRHJVEKPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-7-fluoroquinazoline
• IUPAC Traditional name: 4-chloro-7-fluoroquinazoline
• Synonyms: 4-Chloro-7-fluoroquinazoline

Database IDs

• CAS Number: 16499-62-0
• MDL Number: MFCD08236729
• PubChem SID: 162057422
• PubChem CID: 16227013

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3919826
• LogD (pH = 7.4): 2.3919864
• Log P: 2.3919864
• Molar Refractivity: 44.883 cm^3
• Polarizability: 17.661457 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 1.976

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%