-
Name
Methyl 5-chloro-3-chlorosulfonyl-2-thiophene carboxylate
- EINECS 1308068-626-2
- CAS No. 70374-37-7
- Density 1.503 g/cm3
- Solubility
- Melting Point
- Formula C7H8ClNO4S2
- Boiling Point 424.6 °C at 760 mmHg
- Molecular Weight 269.73
- Flash Point 210.6 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 5-Chloro-3-(N-methylsulfamoyl)-thiophene-2-carboxylic acid methyl ester;Methyl 5-chloro-3-(methylsulfamoyl)-2-thiophenecarboxylate;
- PSA 109.09000
- LogP 2.56790
Methyl 5-chloro-3-chlorosulfonyl-2-thiophene carboxylate Specification
The Methyl 5-chloro-3-chlorosulfonyl-2-thiophene carboxylate is an organic compound with the formula C7H8ClNO4S2. The IUPAC name of this cehmical is methyl 5-chloro-3-(methylsulfamoyl)thiophene-2-carboxylate. With the CAS registry number 70374-37-7, it is also named as 5-Chloro-3-(N-methylsulfamoyl)-thiophene-2-carboxylic acid methyl ester. The product's category is APIs Intermediate. In addition, the molecular weight is 269.73.
The other characteristics of Methyl 5-chloro-3-chlorosulfonyl-2-thiophene carboxylate can be summarized as: (1)ACD/LogP: 1.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.63; (4)ACD/LogD (pH 7.4): 1.63; (5)ACD/BCF (pH 5.5): 10.13; (6)ACD/BCF (pH 7.4): 10.12; (7)ACD/KOC (pH 5.5): 182.57; (8)ACD/KOC (pH 7.4): 182.34; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 109.09 Å2; (13)Index of Refraction: 1.559; (14)Molar Refractivity: 57.92 cm3; (15)Molar Volume: 179.3 cm3; (16)Polarizability: 22.96×10-24 cm3; (17)Surface Tension: 50.2 dyne/cm; (18)Density: 1.503 g/cm3; (19)Flash Point: 210.6 °C; (20)Enthalpy of Vaporization: 67.91 kJ/mol; (21)Boiling Point: 424.6 °C at 760 mmHg; (22)Vapour Pressure: 2.04E-07 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:O=S(=O)(NC)c1cc(Cl)sc1C(=O)OC
2. InChI:InChI=1/C7H8ClNO4S2/c1-9-15(11,12)4-3-5(8)14-6(4)7(10)13-2/h3,9H,1-2H3
3. InChIKey:XPJZPHCNBFFGDB-UHFFFAOYAR
4. Std. InChI:InChI=1S/C7H8ClNO4S2/c1-9-15(11,12)4-3-5(8)14-6(4)7(10)13-2/h3,9H,1-2H3
5. Std. InChIKey:XPJZPHCNBFFGDB-UHFFFAOYSA-N
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