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Sodium 1-sulfidobenzotriazole

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Name

Sodium 1-sulfidobenzotriazole

EINECS 258-065-8
CAS No. 52641-69-7 Density
PSA 30.71000 LogP 0.74130
Solubility Melting Point
Formula C6H4N3NaS Boiling Point 286.9 °C at 760 mmHg
Molecular Weight 173.1708 Flash Point 127.3 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 52641-69-7 (Sodium 1-sulfidobenzotriazole) Hazard Symbols
Synonyms

1H-Benzotriazolethiol, monosodium salt;

 

Sodium 1-sulfidobenzotriazole Specification

The Sodium 1-sulfidobenzotriazole, with the CAS registry number 52641-69-7, is also known as 1H-Benzotriazolethiol, monosodium salt. Its EINECS registry number is 258-065-8. This chemical's molecular formula is C6H4N3NaS and molecular weight is 173.1708. What's more, its systematic name is called Sodium 1H-benzotriazole-1-thiolate.

Physical properties about Sodium 1-sulfidobenzotriazole are: (1)ACD/LogP: 2.17; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.12; (4)ACD/LogD (pH 7.4): -0.94; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.85; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 69.51 Å2; (13)Flash Point: 127.3 °C; (14)Enthalpy of Vaporization: 52.6 kJ/mol; (15)Boiling Point: 286.9 °C at 760 mmHg; (16)Vapour Pressure: 0.00257 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [Na+].[S-]n2nnc1ccccc12
(2) InChI: InChI=1/C6H4N3S.Na/c10-9-6-4-2-1-3-5(6)7-8-9;/h1-4H;/q-1;+1
(3) InChIKey: XWCJOQCFCCHHPI-UHFFFAOYAJ

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