2,4-dichloro-7-fluoro-6-nitroquinazoline

• ChemBase ID: 289708
• Molecular Formular: C8H2Cl2FN3O2
• Molecular Mass: 262.0247832
• Monoisotopic Mass: 260.9508099
• SMILES: O=[N+](c1cc2c(Cl)nc(Cl)nc2cc1F)[O-]
• Canonical SMILES: Clc1nc(Cl)c2c(n1)cc(c(c2)[N+](=O)[O-])F
• InChI: InChI=1S/C8H2Cl2FN3O2/c9-7-3-1-6(14(15)16)4(11)2-5(3)12-8(10)13-7/h1-2H
• InChIKey: RUKOBTYGLGOONI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-7-fluoro-6-nitroquinazoline
• IUPAC Traditional name: 2,4-dichloro-7-fluoro-6-nitroquinazoline
• Synonyms: 2,4-Dichloro-7-fluoro-6-nitroquinazoline

Database IDs

• CAS Number: 1007308-75-9
• PubChem SID: 180675239
• PubChem CID: 34181564

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.240521
• LogD (pH = 7.4): 3.240521
• Log P: 3.240521
• Molar Refractivity: 56.7021 cm^3
• Polarizability: 21.769707 Å^3
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%