1-methyl-1H-1,2,3-benzotriazole-5-carbonyl chloride

• ChemBase ID: 80743
• Molecular Formular: C8H6ClN3O
• Molecular Mass: 195.60574
• Monoisotopic Mass: 195.01993951
• SMILES: n1nc2c(ccc(c2)C(=O)Cl)n1C
• Canonical SMILES: ClC(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C8H6ClN3O/c1-12-7-3-2-5(8(9)13)4-6(7)10-11-12/h2-4H,1H3
• InChIKey: WNWYKNCOAJIRNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-1,2,3-benzotriazole-5-carbonyl chloride
• IUPAC Traditional name: 1-methyl-1,2,3-benzotriazole-5-carbonyl chloride
• Synonyms: 5-(Chlorocarbonyl)-1-methyl-1H-benzotriazole; 1-Methyl-1H-benzotriazole-5-carbonyl chloride

Database IDs

• CAS Number: 423768-38-1
• MDL Number: MFCD03086164
• PubChem SID: 162067863
• PubChem CID: 2776550

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6158704
• LogD (pH = 7.4): 1.6158708
• Log P: 1.6158708
• Molar Refractivity: 60.3888 cm^3
• Polarizability: 19.297405 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive