Basic information
- Name:
2(3H)-Benzothiazolone,4-chloro-
- Superlist Name:
- 4-Choro-2(3H)-benzothiazolone
- CAS No.:
39205-62-4
- Molecular Structure:
- Formula:
- C7H4ClNOS
- Molecular Weight:
- 185.63
- Synonyms:
- 2-Benzothiazolol,4-chloro- (7CI);4-Chloro-2-benzothiazolinone;4-Chloro-2-hydroxybenzothiazole;4-Chloro-2-oxobenzothiazoline;
- EINECS:
- 254-354-8
- Density:
- 1.516 g/cm3
- Melting Point:
- 204-205 °C
- Boiling Point:
- 394.2 °C at 760 mmHg
- Flash Point:
- 192.2 °C
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Specification
The 2(3H)-Benzothiazolone,4-chloro-, with CAS registry number 39205-62-4, belongs to the following product categories: (1)Benzothiazole; (2)API intermediates. It has the systematic name of 4-chloro-1,3-benzothiazol-2(3H)-one. And the chemical formula of this chemical is C7H4ClNOS. What's more, its EINECS is 254-354-8.
Physical properties of 2(3H)-Benzothiazolone,4-chloro-: (1)ACD/LogP: 2.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.27; (4)ACD/LogD (pH 7.4): 2.26; (5)ACD/BCF (pH 5.5): 31.17; (6)ACD/BCF (pH 7.4): 30.83; (7)ACD/KOC (pH 5.5): 408.1; (8)ACD/KOC (pH 7.4): 403.72; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 45.61 Å2; (13)Index of Refraction: 1.669; (14)Molar Refractivity: 45.73 cm3; (15)Molar Volume: 122.4 cm3; (16)Polarizability: 18.13×10-24cm3; (17)Surface Tension: 56.1 dyne/cm; (18)Density: 1.515 g/cm3; (19)Flash Point: 192.2 °C; (20)Enthalpy of Vaporization: 66.94 kJ/mol; (21)Boiling Point: 394.2 °C at 760 mmHg; (22)Vapour Pressure: 8.85E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc2cccc1SC(=O)Nc12
(2)InChI: InChI=1/C7H4ClNOS/c8-4-2-1-3-5-6(4)9-7(10)11-5/h1-3H,(H,9,10)
(3)InChIKey: MBFOZAKOORJAMK-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C7H4ClNOS/c8-4-2-1-3-5-6(4)9-7(10)11-5/h1-3H,(H,9,10)
(5)Std. InChIKey: MBFOZAKOORJAMK-UHFFFAOYSA-N
