4-chloro-8-(trifluoromethyl)quinazoline

• ChemBase ID: 279345
• Molecular Formular: C9H4ClF3N2
• Molecular Mass: 232.5896696
• Monoisotopic Mass: 232.00151048
• SMILES: c1(c2c(c(ncn2)Cl)ccc1)C(F)(F)F
• Canonical SMILES: Clc1ncnc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C9H4ClF3N2/c10-8-5-2-1-3-6(9(11,12)13)7(5)14-4-15-8/h1-4H
• InChIKey: SIYUSYOXHWFHGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-8-(trifluoromethyl)quinazoline
• IUPAC Traditional name: 4-chloro-8-(trifluoromethyl)quinazoline
• Synonyms: 4-chloro-8-(trifluoromethyl)quinazoline

Database IDs

• MDL Number: MFCD09837195
• PubChem SID: 164335255
• PubChem CID: 12806743

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1271324
• LogD (pH = 7.4): 3.127133
• Log P: 3.127133
• Molar Refractivity: 50.6403 cm^3
• Polarizability: 19.146128 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 2.732

Product Information

• Purity: 95%