1H-1,2,3-benzotriazole-1-carboxamide

• ChemBase ID: 139425
• Molecular Formular: C7H6N4O
• Molecular Mass: 162.14874
• Monoisotopic Mass: 162.05416083
• SMILES: c1ccc2c(c1)nnn2C(=O)N
• Canonical SMILES: NC(=O)n1nnc2c1cccc2
• InChI: InChI=1S/C7H6N4O/c8-7(12)11-6-4-2-1-3-5(6)9-10-11/h1-4H,(H2,8,12)
• InChIKey: UUMXWUNNKCQWHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,2,3-benzotriazole-1-carboxamide
• IUPAC Traditional name: 1,2,3-benzotriazole-1-carboxamide
• Synonyms: Benzotriazole-1-carboxamide; 苯并三唑-1-甲酰胺

Database IDs

• CAS Number: 5933-29-9
• MDL Number: MFCD00962944
• PubChem SID: 162233673; 24881632
• PubChem CID: 3773043

CALCULATED PROPERTIES

• Acid pKa: 15.660528
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2875455
• LogD (pH = 7.4): 0.28754574
• Log P: 0.28754574
• Molar Refractivity: 42.0051 cm^3
• Polarizability: 16.816788 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-175 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C7H6N4O

DETAILS

Sigma Aldrich - 596485

Packaging
1 g in glass bottle
Application
New Benzotriazole Reagents