4,6-dichloro-2-(trifluoromethyl)quinazoline

• ChemBase ID: 69705
• Molecular Formular: C9H3Cl2F3N2
• Molecular Mass: 267.0347296
• Monoisotopic Mass: 265.96253813
• SMILES: n1c(nc(c2cc(ccc12)Cl)Cl)C(F)(F)F
• Canonical SMILES: Clc1ccc2c(c1)c(Cl)nc(n2)C(F)(F)F
• InChI: InChI=1S/C9H3Cl2F3N2/c10-4-1-2-6-5(3-4)7(11)16-8(15-6)9(12,13)14/h1-3H
• InChIKey: CZTOJGYFRVINNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-(trifluoromethyl)quinazoline
• IUPAC Traditional name: 4,6-dichloro-2-(trifluoromethyl)quinazoline
• Synonyms: 4,6-Dichloro-2-(trifluoromethyl)quinazoline

Database IDs

• CAS Number: 746671-32-9
• MDL Number: MFCD09954904
• PubChem SID: 162035430
• PubChem CID: 21088275

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4291906
• LogD (pH = 7.4): 4.4291906
• Log P: 4.4291906
• Molar Refractivity: 55.106 cm^3
• Polarizability: 21.136646 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%