5,6-dimethyl-1H-1,2,3-benzotriazole hydrate

• ChemBase ID: 87203
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: [nH]1c2cc(c(cc2nn1)C)C.O
• Canonical SMILES: Cc1cc2[nH]nnc2cc1C.O
• InChI: InChI=1S/C8H9N3.H2O/c1-5-3-7-8(4-6(5)2)10-11-9-7;/h3-4H,1-2H3,(H,9,10,11);1H2
• InChIKey: VVWPOQUENPOMAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-1H-1,2,3-benzotriazole hydrate
• IUPAC Traditional name: 5,6-dimethyl-1H-1,2,3-benzotriazole hydrate
• Synonyms: 5,6-Dimethyl-1H-benzotriazole hydrate 98%; 5,6-Dimethyl-1H-benzotriazole monohydrate; 5,6-二甲基-1H-苯并三唑 一水合物; 5,6-二甲基-1H-苯并三唑单水合物

Database IDs

• CAS Number: 1354973-50-4; 4184-79-6
• EC Number: 224-058-3
• MDL Number: MFCD00149344
• Beilstein Number: 122933
• PubChem SID: 24893456; 162074319
• PubChem CID: 16219214

CALCULATED PROPERTIES

• Acid pKa: 9.075503
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3279905
• LogD (pH = 7.4): 2.319276
• Log P: 2.328125
• Molar Refractivity: 44.1405 cm^3
• Polarizability: 17.310532 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-156 °C; 152-156 °C(lit.); 153-157°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (NT); 99%
• Grade: purum
• Empirical Formula (Hill Notation): C8H9N3 · H2O

DETAILS

Sigma Aldrich - D150002

Packaging
5 g in glass bottle