2,4-dichloro-8-(trifluoromethoxy)quinazoline

• ChemBase ID: 293356
• Molecular Formular: C9H3Cl2F3N2O
• Molecular Mass: 283.0341296
• Monoisotopic Mass: 281.95745275
• SMILES: FC(F)(F)Oc1cccc2c(Cl)nc(Cl)nc12
• Canonical SMILES: Clc1nc(Cl)c2c(n1)c(ccc2)OC(F)(F)F
• InChI: InChI=1S/C9H3Cl2F3N2O/c10-7-4-2-1-3-5(17-9(12,13)14)6(4)15-8(11)16-7/h1-3H
• InChIKey: MMDIKPPMRMYJBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-8-(trifluoromethoxy)quinazoline
• IUPAC Traditional name: 2,4-dichloro-8-(trifluoromethoxy)quinazoline
• Synonyms: 2,4-Dichloro-8-(trifluoromethoxy)quinazoline

Database IDs

• CAS Number: 959237-48-0
• PubChem SID: 180678887
• PubChem CID: 34176209

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5889463
• LogD (pH = 7.4): 4.5889463
• Log P: 4.5889463
• Molar Refractivity: 53.2355 cm^3
• Polarizability: 22.034784 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%