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

• ChemBase ID: 235926
• Molecular Formular: C11H10ClN3O
• Molecular Mass: 235.6696
• Monoisotopic Mass: 235.05123964
• SMILES: c1(nnn(c1)c1cc(ccc1)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1nnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C11H10ClN3O/c1-8-3-2-4-9(5-8)15-7-10(13-14-15)11(16)6-12/h2-5,7H,6H2,1H3
• InChIKey: SYBUINUERLBAPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196473
• PubChem SID: 164291836
• PubChem CID: 71755601

CALCULATED PROPERTIES

• Acid pKa: 13.25125
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6724515
• LogD (pH = 7.4): 2.672451
• Log P: 2.6724515
• Molar Refractivity: 62.6019 cm^3
• Polarizability: 23.868868 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 2.198

Product Information

• Purity: 95%