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Name
4-CHLORO-2-NITROBENZENESULFONYL CHLORIDE
- EINECS 224-875-5
- CAS No. 4533-96-4
- Article Data15
- CAS DataBase
- Density 1.708 g/cm3
- Solubility
- Melting Point 75-79°C
- Formula C6H3Cl2NO4S
- Boiling Point 352.7 °C at 760 mmHg
- Molecular Weight 256.066
- Flash Point 167.1 °C
- Transport Information
- Appearance
- Safety 26-36/37/39-45
- Risk Codes 34
-
Molecular Structure
- Hazard Symbols C
- Synonyms 2-Nitro-4-chlorobenzenesulfonylchloride;4-Chloro-2-nitrobenzenesulfonyl chloride;4-Chloro-2-nitrophenylsulfonyl chloride;NSC 81212;
- PSA 88.34000
- LogP 3.77970
Benzenesulfonylchloride, 4-chloro-2-nitro- Specification
The Benzenesulfonylchloride, 4-chloro-2-nitro-, with the CAS registry number of 4533-96-4, is also known as 4-Chloro-2-nitrophenylsulfonyl chloride. It belongs to the product category of Intermediates of Dyes and Pigments. Its EINECS registry number is 224-875-5. This chemical's molecular formula is C6H3Cl2NO4S and molecular weight is 256.06. What's more, its IUPAC name is 4-Chloro-2-nitrobenzenesulfonyl chloride.
Physical properties about Benzenesulfonylchloride, 4-chloro-2-nitro- are: (1)ACD/LogP: 2.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.95; (4)ACD/LogD (pH 7.4): 2.95; (5)ACD/BCF (pH 5.5): 103.29; (6)ACD/BCF (pH 7.4): 103.29; (7)ACD/KOC (pH 5.5): 962.21; (8)ACD/KOC (pH 7.4): 962.21; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 88.34 Å2; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 51.26 cm3; (15)Molar Volume: 149.8 cm3; (16)Surface Tension: 59.5 dyne/cm; (17)Density: 1.708 g/cm3; (18)Flash Point: 167.1 °C; (19)Enthalpy of Vaporization: 57.39 kJ/mol; (20)Boiling Point: 352.7 °C at 760 mmHg; (21)Vapour Pressure: 7.69E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=S(Cl)(=O)c1c(cc(Cl)cc1)[N+]([O-])=O
(2) InChI: InChI=1/C6H3Cl2NO4S/c7-4-1-2-6(14(8,12)13)5(3-4)9(10)11/h1-3H
(3) InChIKey: LYESTQKHIPXVIK-UHFFFAOYAB
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