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

• ChemBase ID: 137103
• Molecular Formular: C7H5N3O
• Molecular Mass: 147.1341
• Monoisotopic Mass: 147.0432618
• SMILES: c1ccc2c(c1)nnn2C=O
• Canonical SMILES: O=Cn1nnc2c1cccc2
• InChI: InChI=1S/C7H5N3O/c11-5-10-7-4-2-1-3-6(7)8-9-10/h1-5H
• InChIKey: DVEIDGKSJOJJJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,2,3-benzotriazole-1-carbaldehyde
• IUPAC Traditional name: 1,2,3-benzotriazole-1-carbaldehyde
• Synonyms: 1H-Benzotriazole-1-carboxaldehyde; 1H-苯并三唑-1-甲醛

Database IDs

• CAS Number: 72773-04-7
• MDL Number: MFCD00239420
• PubChem SID: 24868304; 162231368
• PubChem CID: 576740

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5723923
• LogD (pH = 7.4): 0.5723926
• Log P: 0.5723926
• Molar Refractivity: 38.8379 cm^3
• Polarizability: 15.676546 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-95 °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

• Purity: 90%
• Empirical Formula (Hill Notation): C7H5N3O

DETAILS

Sigma Aldrich - 446912

Warning
Extremely hygroscopic