2-chloro-1-[1-(4-fluorophenyl)-1H-1,2,3-triazol-4-yl]ethan-1-one

• ChemBase ID: 285094
• Molecular Formular: C10H7ClFN3O
• Molecular Mass: 239.6334832
• Monoisotopic Mass: 239.02616776
• SMILES: c1(nnn(c1)c1ccc(cc1)F)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1nnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C10H7ClFN3O/c11-5-10(16)9-6-15(14-13-9)8-3-1-7(12)2-4-8/h1-4,6H,5H2
• InChIKey: SRENTSCNVMTEKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602491
• PubChem SID: 180670625
• PubChem CID: 73994658

CALCULATED PROPERTIES

• Acid pKa: 13.251255
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.301732
• LogD (pH = 7.4): 2.3017313
• Log P: 2.301732
• Molar Refractivity: 57.7771 cm^3
• Polarizability: 21.855162 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.863

Product Information

• Purity: 95%