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5331-91-9

Basic Information
CAS No.: 5331-91-9
Name: 5-Chloro-2-mercaptobenzothiazole
Article Data: 27
Molecular Structure:
Molecular Structure of 5331-91-9 (5-Chloro-2-mercaptobenzothiazole)
Formula: C7H4ClNS2
Molecular Weight: 201.7
Synonyms: 2-Benzothiazolethiol,5-chloro- (7CI);2-Mercapto-5-chlorobenzothiazole;5-Chloro-1,3-benzothiazole-2-thiol;5-Chloro-2(3H)-benzothiazolethione;5-Chloro-2-benzothiazolethiol;5-Chloro-2-mercaptobenzothiazole;5-Chlorobenzothiazoline-2-thione;NSC 3934;SH-Benzothiazole;
EINECS: 226-235-0
Density: 1.6 g/cm3
Melting Point: 198-200 °C(lit.)
Boiling Point: 333.2 °C at 760 mmHg
Flash Point: 155.3 °C
Appearance: Light yellow to yellow-green granular powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-37-36
PSA: 79.93000
LogP: 3.23840
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Specification

The 2(3H)-Benzothiazolethione,5-chloro-, with CAS registry number 5331-91-9, belongs to the following product categories: (1)Benzothiazole; (2)Oxazole & Isoxazole. It has the systematic name of 5-chloro-1,3-benzothiazole-2(3H)-thione. This chemical is a kind of light yellow to yellow-green granular powder. And the chemical formula of this chemical is C7H4ClNS2. What's more, its EINECS is 226-235-0.

Physical properties of 2(3H)-Benzothiazolethione,5-chloro-: (1)ACD/LogP: 3.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.41; (4)ACD/LogD (pH 7.4): 3.39; (5)ACD/BCF (pH 5.5): 228.61; (6)ACD/BCF (pH 7.4): 221.44; (7)ACD/KOC (pH 5.5): 1699.01; (8)ACD/KOC (pH 7.4): 1645.72; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 60.63 Å2; (13)Index of Refraction: 1.785; (14)Molar Refractivity: 52.93 cm3; (15)Molar Volume: 125.4 cm3; (16)Polarizability: 20.98×10-24cm3; (17)Surface Tension: 81.3 dyne/cm; (18)Density: 1.6 g/cm3; (19)Flash Point: 155.3 °C; (20)Enthalpy of Vaporization: 57.61 kJ/mol; (21)Boiling Point: 333.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000138 mmHg at 25°C.

Uses of 2(3H)-Benzothiazolethione,5-chloro-: it can be used to produce 5-chloro-3H-benzothiazol-2-one. This reaction will need reagents KMnO4, aqueous NaOH.

When you are using this chemical, please be cautious about it as the following:
The 2(3H)-Benzothiazolethione,5-chloro- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. After using it, take off immediately all contaminated clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc2cc1c(SC(=S)N1)cc2
(2)InChI: InChI=1/C7H4ClNS2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
(3)InChIKey: NKYDKCVZNMNZCM-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C7H4ClNS2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
(5)Std. InChIKey: NKYDKCVZNMNZCM-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 100mg/kg (100mg/kg)   National Technical Information Service. Vol. AD295-864,