5-methyl-2-phenyl-2H-1,2,3-triazole-4-carbonyl chloride

• ChemBase ID: 80654
• Molecular Formular: C10H8ClN3O
• Molecular Mass: 221.64302
• Monoisotopic Mass: 221.03558957
• SMILES: n1(c2ccccc2)nc(C(=O)Cl)c(n1)C
• Canonical SMILES: ClC(=O)c1nn(nc1C)c1ccccc1
• InChI: InChI=1S/C10H8ClN3O/c1-7-9(10(11)15)13-14(12-7)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: UJYBUZMRRLFXGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-phenyl-2H-1,2,3-triazole-4-carbonyl chloride
• IUPAC Traditional name: 5-methyl-2-phenyl-1,2,3-triazole-4-carbonyl chloride
• Synonyms: 5-Methyl-2-phenyl-2H-1,2,3-triazole-4-carbonyl chloride 97%; 5-methyl-2-phenyl-2H-1,2,3-triazole-4-carbonyl chloride

Database IDs

• CAS Number: 36401-55-5
• MDL Number: MFCD00052545
• PubChem SID: 162067774
• PubChem CID: 2776447

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7630999
• LogD (pH = 7.4): 1.7631
• Log P: 1.7631
• Molar Refractivity: 69.0018 cm^3
• Polarizability: 22.057383 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-107°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%