2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenol

• ChemBase ID: 120435
• Molecular Formular: C13H11N3O
• Molecular Mass: 225.24594
• Monoisotopic Mass: 225.09021199
• SMILES: n1(nc2c(n1)cccc2)c1c(ccc(c1)C)O
• Canonical SMILES: Cc1ccc(c(c1)n1nc2c(n1)cccc2)O
• InChI: InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3
• InChIKey: MCPKSFINULVDNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenol
• IUPAC Traditional name: drometrizole
• Synonyms: 2-(2H-benzo[d][1,2,3]triazol-2-yl)-4-methylphenol; 2-(2H-Benzotriazol-2-yl)-p-cresol; 2-(2-Hydroxy-5-methylphenyl)benzotriazole; 2-(2-羟基-5-苯甲基)苯并三唑

Database IDs

• CAS Number: 2440-22-4
• EC Number: 219-470-5
• MDL Number: MFCD00022903
• PubChem SID: 24877544; 162214788
• PubChem CID: 17113

CALCULATED PROPERTIES

• Acid pKa: 9.66573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1861703
• LogD (pH = 7.4): 3.1838572
• Log P: 3.1862
• Molar Refractivity: 76.3959 cm^3
• Polarizability: 26.441196 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125.5-129.5 °C(lit.)

Safety Information

• RTECS: GO6860000
• German water hazard class: 1
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C13H11N3O

DETAILS

Sigma Aldrich - 533203

Packaging
25 g in glass bottle
Application
Intermediate reactant in the synthesis of UV light absorbers for polyester fibers1Reactant for synthesis of:
• Benzotriazole UV absorbers with a blocked hydroxy group for us in UV curable paint2
• Maleimide-bound benzotriazole monomer to use for emulsion polymerization3Used in:
• Microstereophotolithography and shape memory alloy for fabrication of miniaturized actuators4
• PVS and wood / PVC composites as a stabilizer5
• Acrylonitrile-butadiene-styrene as a UV absorber6