1-(1H-1,2,3-benzotriazol-1-yl)-2,2-dimethylpropan-1-one

• ChemBase ID: 134612
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: CC(C)(C)C(=O)n1c2ccccc2nn1
• Canonical SMILES: O=C(C(C)(C)C)n1nnc2c1cccc2
• InChI: InChI=1S/C11H13N3O/c1-11(2,3)10(15)14-9-7-5-4-6-8(9)12-13-14/h4-7H,1-3H3
• InChIKey: MQALRDFLWYVZQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,2,3-benzotriazol-1-yl)-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-(1,2,3-benzotriazol-1-yl)-2,2-dimethylpropan-1-one
• Synonyms: 1-(2,2,2-Trimethylacetyl)-1H-benzotriazole; 1-(2,2,2-三甲基乙酰基)-1H-苯并三唑

Database IDs

• CAS Number: 26179-83-9
• MDL Number: MFCD00966389
• PubChem SID: 24881622; 162228888
• PubChem CID: 3426511

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4206274
• LogD (pH = 7.4): 2.4206276
• Log P: 2.4206276
• Molar Refractivity: 57.0308 cm^3
• Polarizability: 23.049067 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-70 °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): C11H13N3O

DETAILS

Sigma Aldrich - 596264

Packaging
1 g in glass bottle