1H-1,2,3-benzotriazol-1-yl prop-2-en-1-yl carbonate

• ChemBase ID: 138048
• Molecular Formular: C10H9N3O3
• Molecular Mass: 219.19676
• Monoisotopic Mass: 219.06439116
• SMILES: C=CCOC(=O)On1c2ccccc2nn1
• Canonical SMILES: C=CCOC(=O)On1nnc2c1cccc2
• InChI: InChI=1S/C10H9N3O3/c1-2-7-15-10(14)16-13-9-6-4-3-5-8(9)11-12-13/h2-6H,1,7H2
• InChIKey: BZIKYYADAVJMRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,2,3-benzotriazol-1-yl prop-2-en-1-yl carbonate
• IUPAC Traditional name: 1,2,3-benzotriazol-1-yl prop-2-en-1-yl carbonate
• Synonyms: 1-(Allyloxycarbonyloxy)-1H-benzotriazole; Allyl 1-benzotriazolyl carbonate; 1-(烯丙氧基碳氧基)-1H-苯并三唑

Database IDs

• CAS Number: 102423-16-5
• MDL Number: MFCD00075024
• PubChem SID: 162232307
• PubChem CID: 3734507

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1224105
• LogD (pH = 7.4): 2.122411
• Log P: 2.122411
• Molar Refractivity: 66.0798 cm^3
• Polarizability: 22.360785 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-113 °C(lit.)

Safety Information

• European Hazard Symbols: Explosive (E); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 1-5-36/37/38
• Safety Statements: 15-26-27-36/37/39
• 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, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Empirical Formula (Hill Notation): C10H9N3O3