CAS No.58759-63-0,2(3H)-Benzothiazolethione,5-nitro-(9CI) Suppliers

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Basic Information

Molecular Structure:
CAS No.:	58759-63-0
Name:	2(3H)-Benzothiazolethione,5-nitro-(9CI)
Article Data:	11

Formula:	C₇H₄N₂O₂S₂
Molecular Weight:	212.253
Synonyms:	5-Nitro-2-benzothiazolethiol;5-Nitro-2-mercaptobenzothiazole;5-Nitrobenzothiazol-2-thiol;
Density:	1.68 g/cm³
Melting Point:	223-225 °C
Boiling Point:	380.6 °C at 760 mmHg
Flash Point:	184 °C
PSA:	125.75000
LogP:	3.01640

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Specification

This chemical is called 5-Nitro-2-benzothiazolethiol, and it can also be named as 2(3H)-benzothiazolethione, 5-nitro-. With the molecular formula of C₇H₄N₂O₂S₂, its molecular weight is 212.25. The CAS registry number of this chemical is 58759-63-0, and its product category is Benzothiazole.

Other characteristics of the 5-Nitro-2-benzothiazolethiol can be summarised as followings: (1)ACD/LogP: 2.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.6; (4)ACD/LogD (pH 7.4): ; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 10.04; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 106.45 Å²; (13)Index of Refraction: 1.802; (14)Molar Refractivity: 54.14 cm³; (15)Molar Volume: 126.3 cm³; (16)Polarizability: 21.46×10^-24cm³; (17)Surface Tension: 97.3 dyne/cm; (18)Density: 1.68 g/cm³; (19)Flash Point: 184 °C; (20)Enthalpy of Vaporization: 62.88 kJ/mol; (21)Boiling Point: 380.6 °C at 760 mmHg; (22)Vapour Pressure: 5.38E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: [O-][N+](=O)c2cc1c(SC(=S)N1)cc2
2.InChI: InChI=1/C7H4N2O2S2/c10-9(11)4-1-2-6-5(3-4)8-7(12)13-6/h1-3H,(H,8,12)
3.InChIKey: NFZDOFMXGCPMCX-UHFFFAOYAT