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CAS No.: | 6269-46-1 |
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Name: | 2-(2-CHLOROPHENYL)-1,3-BENZOTHIAZOLE |
Article Data: | 123 |
Molecular Structure: | |
Formula: | C13H8ClNS |
Molecular Weight: | 245.732 |
Synonyms: | Benzothiazole,2-(o-chlorophenyl)- (6CI,8CI);2-(2-Chlorophenyl)benzothiazole;2-(o-Chlorophenyl)benzothiazole;NSC 33753; |
Density: | 1.339 g/cm3 |
Boiling Point: | 389.9 °C at 760 mmHg |
Flash Point: | 189.6 °C |
PSA: | 41.13000 |
LogP: | 4.61670 |
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The Benzothiazole,2-(2-chlorophenyl)- is an organic compound with the molecular formula C13H8ClNS. Its CAS registry number is 6269-46-1. The IUPAC name of this chemical is called 2-(2-Chlorophenyl)-1,3-benzothiazole. What's more, the molecular weight of this chemical is 245.72732. Its classification code is Drug / Therapeutic Agent.
Physical properties about Benzothiazole,2-(2-chlorophenyl)- are: (1)ACD/LogP: 4.43; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.43; (4)ACD/LogD (pH 7.4): 4.43; (5)ACD/BCF (pH 5.5): 1377.5; (6)ACD/BCF (pH 7.4): 1377.62; (7)ACD/KOC (pH 5.5): 6145.37; (8)ACD/KOC (pH 7.4): 6145.93; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 41.13 Å2; (13)Index of Refraction: 1.689; (14)Molar Refractivity: 70.05 cm3; (15)Molar Volume: 183.4 cm3; (16)Polarizability: 27.77×10-24 cm3; (17)Surface Tension: 54.1 dyne/cm; (18)Density: 1.339 g/cm3; (19)Flash Point: 189.6 °C; (20)Enthalpy of Vaporization: 61.43 kJ/mol; (21)Boiling Point: 389.9 °C at 760 mmHg; (22)Vapour Pressure: 6.21E-06 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc3ccccc3c1nc2ccccc2s1
(2) InChI: InChI=1/C13H8ClNS/c14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13/h1-8H
(3) InChIKey: KVYZTLUBKLUONP-UHFFFAOYAT
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD | intraperitoneal | > 8gm/kg (8000mg/kg) | Antibiotics and Chemotherapy Vol. 8, Pg. 33, 1958 |