1-(1H-1,2,3-benzotriazol-1-yl)but-2-en-1-one

• ChemBase ID: 134613
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: C/C=C/C(=O)n1c2ccccc2nn1
• Canonical SMILES: C/C=C/C(=O)n1nnc2c1cccc2
• InChI: InChI=1S/C10H9N3O/c1-2-5-10(14)13-9-7-4-3-6-8(9)11-12-13/h2-7H,1H3
• InChIKey: QYJRVRUTXXZMAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,2,3-benzotriazol-1-yl)but-2-en-1-one
• IUPAC Traditional name: 1-(1,2,3-benzotriazol-1-yl)but-2-en-1-one
• Synonyms: 1-(2-Butenoyl)-1H-benzotriazole

Database IDs

• CAS Number: 55889-32-2
• MDL Number: MFCD00587243
• PubChem SID: 24881627; 162228889
• PubChem CID: 5924068

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.764019
• LogD (pH = 7.4): 1.7640193
• Log P: 1.7640193
• Molar Refractivity: 53.6496 cm^3
• Polarizability: 20.966362 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-97 °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: 97%
• Empirical Formula (Hill Notation): C10H9N3O