(4,5,6,7-2H4)-1H-1,2,3-benzotriazole

• ChemBase ID: 157452
• Molecular Formular: C6H5N3
• Molecular Mass: 119.124
• Monoisotopic Mass: 119.04834718
• SMILES: c1ccc2c(c1)[nH]nn2
• Canonical SMILES: c1ccc2c(c1)[nH]nn2
• InChI: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
• InChIKey: QRUDEWIWKLJBPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,5,6,7-^2H₄)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: (4,5,6,7-^2H₄)-1H-1,2,3-benzotriazole
• Synonyms: 1,2,3-1H-Benzotriazole-d4; 1,2,3-Triaza-1H-indene-d4; 1,2-Aminoazophenylene-d4; 1H-1,2,3-Benzotriazole-d4; 2,3-Diazaindole-d4; Azimidobenzene-d4; Aziminobenzene-d4; BLS 1326-d4; Benzisotriazole-d4; NSC 3058-d4; Rusmin R-d4; Seetec BT-d4; Benzotriazole-d4; 1H-Benzotriazole-(ring-d4) solution; 1H-苯并三氮唑-环-d4 溶液

Database IDs

• CAS Number: 1185072-03-0
• EC Number: 200-662-2
• MDL Number: MFCD09839986
• PubChem SID: 162251589
• PubChem CID: 45038205

CALCULATED PROPERTIES

• Acid pKa: 8.626428
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3009604
• LogD (pH = 7.4): 1.276864
• Log P: 1.3012822
• Molar Refractivity: 34.0581 cm^3
• Polarizability: 13.803323 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Beige Solid
• Melting Point: 82-84°C
• Flash Point: 1.4 °F; -17 °C
• Mass Shift: M+4

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 11-36-66-67
• Safety Statements: 9-16-26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H336
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.
• Storage Temperature: -20°C

Product Information

• Concentration: 10 μg/mL in acetone; 50 μg/mL in acetone
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C6D4HN3

DETAILS

Sigma Aldrich - 32566

General description
Certan Vial

Sigma Aldrich - 32565

General description
Certan Vial

Toronto Research Chemicals - B206952

Labelled Benzotriazole. BT is an anticorrosive agent well known for its use in aircraft deicing and antifreeze fluids but also used in dishwasher detergents. Benzotriazole is antiestrogenic in vitro but not in vivo.Isotopic purity: 97% d4, 3% d3.

REFERENCES

• Rollinson, G., et al.: Biotechnol. Lett., 8, 303 (1986)
• Cancilla, D., et al.: Environ. Toxicol. Chem., 16, 430 (1986)
• Beresford, N., et al.: Toxicol. Appl. Pharmacol., 162, 22 (1986)
• Cornell, J., et al.: Environ. Toxicol. Chem., 19, 1465 (1986)
• Giger,