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92-39-7

Basic Information
CAS No.: 92-39-7
Name: 10H-Phenothiazine,2-chloro-
Molecular Structure:
Molecular Structure of 92-39-7 (10H-Phenothiazine,2-chloro-)
Formula: C12H8ClNS
Molecular Weight: 233.71
Synonyms: Phenothiazine,2-chloro- (7CI,8CI);NSC 170953;NSC 17469;NSC 67188;
EINECS: 202-152-5
Density: 1.346 g/cm3
Melting Point: 197-202 °C
Boiling Point: 395.7 °C at 760 mmHg
Flash Point: 193.1 °C
Solubility:
Appearance: greyish to slightly green or brownish powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36-37/39
Transport Information: UN 2811 6.1/PG 3
PSA: 37.33000
LogP: 4.68620
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  • 2-Chlorophenothiazine

  • Casno:

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Specification

The IUPAC name of 2-Chlorophenothiazine is 2-chloro-10H-phenothiazine. With the CAS registry number 92-39-7, it is also named as 10H-Phenothiazine, 2-chloro-. The product category is Sulphur Derivatives. It is greyish to slightly green or brownish powder which should be obtained by the cyclization of m-dichloroaniline. What's more, it is highly toxic and flammable. It will produce toxic chloride, sulfur oxide and nitrogen oxide gas when buring. So the storage environment should be well- ventilated, low-temperature and dry. Keep 2-Chlorophenothiazine separate from raw materials of food.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 5.18; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.18; (4)ACD/LogD (pH 7.4): 5.18; (5)ACD/BCF (pH 5.5): 5091.57; (6)ACD/BCF (pH 7.4): 5091.57; (7)ACD/KOC (pH 5.5): 15665.95; (8)ACD/KOC (pH 7.4): 15665.95; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.68; (13)Molar Refractivity: 65.58 cm3; (14)Molar Volume: 173.5 cm3; (15)Polarizability: 26×10-24 cm3; (16)Surface Tension: 54.2 dyne/cm; (17)Density: 1.346 g/cm3; (18)Flash Point: 193.1 °C; (19)Enthalpy of Vaporization: 64.59 kJ/mol; (20)Boiling Point: 395.7 °C at 760 mmHg; (21)Vapour Pressure: 1.81E-06 mmHg at 25°C; (22)Exact Mass: 233.006598; (23)MonoIsotopic Mass: 233.006598; (24)Topological Polar Surface Area: 37.3; (25)Heavy Atom Count: 15; (26)Complexity: 236.

Uses of 2-Chlorophenothiazine: It is used as pharmaceutical intermediate in the production of chlorpromazine and perphenazine. It also can react with tert-butyl-lithium to get 1-(1,1-dimethylethyl)phenothiazine. This reaction needs solvent tetrahydrofuran at temperature of -70 °C. The reaction time is 2 hours. The yield is 44%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure. 
1. SMILES:Clc2cc1Nc3c(Sc1cc2)cccc3
2. InChI:InChI=1/C12H8ClNS/c13-8-5-6-12-10(7-8)14-9-3-1-2-4-11(9)15-12/h1-7,14H 
3. InChIKey:KFZGLJSYQXZIGP-UHFFFAOYAS

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 18mg/kg (18mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00590,