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80029-43-2

Basic Information
CAS No.: 80029-43-2
Name: 1-Hydroxybenzotriazole hydrate
Molecular Structure:
Molecular Structure of 80029-43-2 (1-Hydroxybenzotriazole hydrate)
Formula: C6H7N3O2
Molecular Weight: 153.14
Synonyms: N-Hydroxybenzotriazole hydrate;N-Hydroxybenzotriazole H2O;
EINECS: 232-322-4
Density:
Melting Point: 155-158 °C(lit.)
Boiling Point: 344.6 °C at 760 mmHg
Flash Point: 162.2 °C
Solubility: DMF: 100 mg/mL, clear
Appearance:
Hazard Symbols: FlammableF
Risk Codes: 5-11
Safety: 15-16-35
Transport Information: UN 3380
PSA: 60.17000
LogP: 0.60430
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Specification

The 1H-Benzotriazole, 1-hydroxy-, hydrate (1:1), with the CAS registry number 80029-43-2, is also known as N-Hydroxybenzotriazole hydrate and N-Hydroxybenzotriazole H2O. Its EINECS registry number is 232-322-4. This chemical's molecular formula is C6H7N3O2 and molecular weight is 153.14. What's more, its systematic name is 1H-Benzotriazol-1-ol.

Physical properties about 1H-Benzotriazole, 1-hydroxy-, hydrate (1:1) are: (1)ACD/LogP: 0.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.68; (4)ACD/LogD (pH 7.4): 0.33; (5)ACD/BCF (pH 5.5): 1.94; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 55.6; (8)ACD/KOC (pH 7.4): 24.54; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 39.94 Å2; (13)Flash Point: 162.2 °C; (14)Enthalpy of Vaporization: 61.18 kJ/mol; (15)Boiling Point: 344.6 °C at 760 mmHg; (16)Vapour Pressure: 3.28E-05 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it liberates extremely flammable gases when contacts with water. Besides, it may catch fire in contact with an ignition source. Hence, keep it away from sources of ignition. This material and its container must be disposed of in a safe way. In addition, it may causes severe burns on contact.

You can still convert the following datas into molecular structure:
(1) SMILES:n1nn(O)c2ccccc12.O
(2) InChI:InChI=1/C6H5N3O.H2O/c10-9-6-4-2-1-3-5(6)7-8-9;/h1-4,10H;1H2
(3) InChIKey:PJUPKRYGDFTMTM-UHFFFAOYAF