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

• ChemBase ID: 44051
• Molecular Formular: C11H10ClN3O
• Molecular Mass: 235.6696
• Monoisotopic Mass: 235.05123964
• SMILES: c1(nnn(c1C)Cc1ccccc1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1nnn(c1C)Cc1ccccc1
• InChI: InChI=1S/C11H10ClN3O/c1-8-10(11(12)16)13-14-15(8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: LGFYWQTXJOLVSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-methyl-1H-1,2,3-triazole-4-carbonyl chloride
• IUPAC Traditional name: 1-benzyl-5-methyl-1,2,3-triazole-4-carbonyl chloride
• Synonyms: 1-Benzyl-5-methyl-1H-1,2,3-triazole-4-carbonylchloride; 1-benzyl-5-methyl-1H-1,2,3-triazole-4-carbonyl chloride; 1-Benzyl-5-methyl-1H-[1,2,3]triazole-4-carbonyl chloride 97%

Database IDs

• CAS Number: 664351-09-1
• MDL Number: MFCD07780129
• PubChem SID: 162048814
• PubChem CID: 12097530

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.521027
• LogD (pH = 7.4): 2.5210273
• Log P: 2.5210273
• Molar Refractivity: 73.8234 cm^3
• Polarizability: 23.175644 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 95 °C; 94-95°C

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%