1-(phenoxymethyl)-1H-1,2,3-benzotriazole

• ChemBase ID: 150431
• Molecular Formular: C13H11N3O
• Molecular Mass: 225.24594
• Monoisotopic Mass: 225.09021199
• SMILES: c1ccc(cc1)OCn1c2ccccc2nn1
• Canonical SMILES: c1ccc(cc1)OCn1nnc2c1cccc2
• InChI: InChI=1S/C13H11N3O/c1-2-6-11(7-3-1)17-10-16-13-9-5-4-8-12(13)14-15-16/h1-9H,10H2
• InChIKey: XZWVGFYDCFRPDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(phenoxymethyl)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-(phenoxymethyl)-1,2,3-benzotriazole
• Synonyms: 1-(Phenoxymethyl)-1H-benzotriazole; 1-(苯氧基甲基)-1H-苯并三唑

Database IDs

• CAS Number: 111198-02-8
• MDL Number: MFCD00674103
• PubChem SID: 162244592; 24870302
• PubChem CID: 640750

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1791058
• LogD (pH = 7.4): 3.1791089
• Log P: 3.1791089
• Molar Refractivity: 74.6358 cm^3
• Polarizability: 25.900425 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-71 °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): C13H11N3O

DETAILS

Sigma Aldrich - 465720

Packaging
1 g in glass bottle
250 mg in glass bottle