1-methyl-1H-1,2,3-benzotriazole-5-carbaldehyde

• ChemBase ID: 101132
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: n1nc2c(n1C)ccc(c2)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)nnn2C
• InChI: InChI=1S/C8H7N3O/c1-11-8-3-2-6(5-12)4-7(8)9-10-11/h2-5H,1H3
• InChIKey: IPVPVOVAJDRRAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-1,2,3-benzotriazole-5-carbaldehyde
• IUPAC Traditional name: 1-methyl-1,2,3-benzotriazole-5-carbaldehyde
• Synonyms: 1-methyl-1H-1,2,3-benzotriazole-5-carbaldehyde; 1-Methyl-1H-benzo[d][1,2,3]triazole-5-carbaldehyde

Database IDs

• CAS Number: 499770-67-1
• MDL Number: MFCD03407337
• PubChem SID: 162086726
• PubChem CID: 2795417

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1374598
• LogD (pH = 7.4): 1.1374606
• Log P: 1.1374606
• Molar Refractivity: 55.8581 cm^3
• Polarizability: 17.424854 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.851

Product Information

• Purity: 95%; 95+%; 97%