2-chloro-1-{1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-4-yl}ethan-1-one

• ChemBase ID: 237360
• Molecular Formular: C11H7ClF3N3O
• Molecular Mass: 289.6409896
• Monoisotopic Mass: 289.0229742
• SMILES: c1(nnn(c1)c1cc(C(F)(F)F)ccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1nnn(c1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H7ClF3N3O/c12-5-10(19)9-6-18(17-16-9)8-3-1-2-7(4-8)11(13,14)15/h1-4,6H,5H2
• InChIKey: FAVVYLJBROZOSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-4-yl}ethan-1-one
• IUPAC Traditional name: 2-chloro-1-{1-[3-(trifluoromethyl)phenyl]-1,2,3-triazol-4-yl}ethanone
• Synonyms: 2-chloro-1-{1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-4-yl}ethan-1-one

Database IDs

• MDL Number: MFCD22369938
• PubChem SID: 164293270
• PubChem CID: 71755915

CALCULATED PROPERTIES

• Acid pKa: 13.251246
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0368786
• LogD (pH = 7.4): 3.036878
• Log P: 3.0368786
• Molar Refractivity: 63.5344 cm^3
• Polarizability: 23.3993 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 2.618

Product Information

• Purity: 95%