-
Name
1,3-Benzothiazole-4-sulfonyl Chloride
- EINECS
- CAS No. 149575-65-5
- Article Data3
- CAS DataBase
- Density 1.635 g/cm3
- Solubility
- Melting Point 108-109 °C
- Formula C7H4ClNO2S2
- Boiling Point 376.977 °C at 760 mmHg
- Molecular Weight 233.699
- Flash Point 181.79 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 1,3-Benzothiazole-4-sulfonyl Chloride;4-Benzothiazolesulfonyl Chloride
- PSA 83.65000
- LogP 3.30460
1,3-Benzothiazole-4-sulfonyl chloride Specification
The 1,3-Benzothiazole-4-sulfonyl chloride, with the CAS registry number 149575-65-5, is also known as 4-Benzothiazolesulfonyl chloride. It belongs to the product categories of Heterocyclic Compounds; Heterocycles; Sulfonyl Chlorides. This chemical's molecular formula is C7H4ClNO2S2 and molecular weight is 233.70. What's more, its systematic name is 1,3-Benzothiazole-4-sulfonyl chloride.
Physical properties of 1,3-Benzothiazole-4-sulfonyl chloride are: (1)ACD/LogP: 1.779; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.78; (4)ACD/LogD (pH 7.4): 1.78; (5)ACD/BCF (pH 5.5): 13.24; (6)ACD/BCF (pH 7.4): 13.24; (7)ACD/KOC (pH 5.5): 221.18; (8)ACD/KOC (pH 7.4): 221.18; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 83.65 Å2; (13)Index of Refraction: 1.678; (14)Molar Refractivity: 53.898 cm3; (15)Molar Volume: 142.908 cm3; (16)Polarizability: 21.367×10-24cm3; (17)Surface Tension: 66.1 dyne/cm; (18)Density: 1.635 g/cm3; (19)Flash Point: 181.79 °C; (20)Enthalpy of Vaporization: 60.019 kJ/mol; (21)Boiling Point: 376.977 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1cc2c(c(c1)S(=O)(=O)Cl)ncs2
(2)Std. InChI: InChI=1S/C7H4ClNO2S2/c8-13(10,11)6-3-1-2-5-7(6)9-4-12-5/h1-4H
(3)Std. InChIKey: IAHKZUNYBBKBDO-UHFFFAOYSA-N
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