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

• ChemBase ID: 134859
• Molecular Formular: C15H11N3O
• Molecular Mass: 249.26734
• Monoisotopic Mass: 249.09021199
• SMILES: c1ccc(cc1)/C=C/C(=O)n1c2ccccc2nn1
• Canonical SMILES: O=C(n1nnc2c1cccc2)/C=C/c1ccccc1
• InChI: InChI=1S/C15H11N3O/c19-15(11-10-12-6-2-1-3-7-12)18-14-9-5-4-8-13(14)16-17-18/h1-11H
• InChIKey: OYYVHLPZRRNXJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,2,3-benzotriazol-1-yl)-3-phenylprop-2-en-1-one
• IUPAC Traditional name: 1-(1,2,3-benzotriazol-1-yl)-3-phenylprop-2-en-1-one
• Synonyms: 1-(3-Phenyl-2-propenoyl)-1H-1,2,3-benzotriazole; 1-(3-苯基-2-丙烯酰)-1H-1,2,3-苯并三唑

Database IDs

• CAS Number: 26112-94-7
• MDL Number: MFCD00426339
• PubChem SID: 162229135; 24882309
• PubChem CID: 5338248

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 2.9805229
• LogD (pH = 7.4): 2.9805233
• Log P: 2.9805233
• Molar Refractivity: 73.7446 cm^3
• Polarizability: 28.820078 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 157-161 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H11N3O