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CAS No.: | 883-93-2 |
---|---|
Name: | 2-Phenylbenzothiazole |
Article Data: | 624 |
Molecular Structure: | |
Formula: | C13H9NS |
Molecular Weight: | 211.287 |
Synonyms: | 2-Phenylbenzothiazole;NSC 1854;NSC 2034; |
EINECS: | 212-935-3 |
Density: | 1.231 g/cm3 |
Melting Point: | 111-113 °C(lit.) |
Boiling Point: | 356.9 °C at 760 mmHg |
Flash Point: | 174.4 °C |
Solubility: | insoluble |
Appearance: | grey needle-like crystals |
Hazard Symbols: | Xi |
Risk Codes: | 36 |
Safety: | 24/25 |
PSA: | 41.13000 |
LogP: | 3.96330 |
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The Benzothiazole,2-phenyl- with the CAS number 883-93-2 is also called 2-Phenylbenzothiazole. Both the systematic name and IUPAC name are 2-phenyl-1,3-benzothiazole. Its molecular formula is C13H9NS. The EINECS registry number is 212-935-3. This chemical belongs to the following product categories: (1)Benzothiazole; (2)API intermediates; (3)Building Blocks; (4)Heterocyclic Building Blocks; (5)Thiazoles.
The properties of the Benzothiazole,2-phenyl- are: (1)ACD/LogP: 4.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.26; (4)ACD/LogD (pH 7.4): 4.26; (5)ACD/BCF (pH 5.5): 1017.14; (6)ACD/BCF (pH 7.4): 1017.64; (7)ACD/KOC (pH 5.5): 4945.61; (8)ACD/KOC (pH 7.4): 4948.08; (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: 1.684; (14)Molar Refractivity: 65.16 cm3; (15)Molar Volume: 171.5 cm3; (16)Polarizability: 25.83×10-24cm3; (17)Surface Tension: 52.5 dyne/cm; (18)Enthalpy of Vaporization: 57.84 kJ/mol; (19)Vapour Pressure: 5.84×10-5 mmHg at 25°C.
Preparation: This chemical can be prepared by the reaction of benzaldehyde and 2-amino-benzenethiol. This reaction needs solvent dimethylsulfoxide at temperature of 150 °C. The yield is 52%.
You can still convert the following datas into molecular structure:
(1)SMILES: n1c3ccccc3sc1c2ccccc2
(2)InChI: InChI=1/C13H9NS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H
(3)InChIKey: XBHOUXSGHYZCNH-UHFFFAOYAN
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 1800mg/kg (1800mg/kg) | Journal of Medicinal Chemistry. Vol. 16, Pg. 930, 1973. |