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2-Thiophenecarboxylicacid, 4-[(4-chlorophenyl)sulfonyl]-3-methyl-

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Name

2-Thiophenecarboxylicacid, 4-[(4-chlorophenyl)sulfonyl]-3-methyl-

EINECS N/A
CAS No. 175137-65-2 Density 1.522g/cm3
PSA 108.06000 LogP 4.32170
Solubility N/A Melting Point 252 °C
Formula C12H9ClO4S2 Boiling Point 541.6 °C at 760 mmHg
Molecular Weight 316.78 Flash Point 281.3 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 175137-65-2 (4-[(4-CHLOROPHENYL)SULFONYL]-3-METHYLTHIOPHENE-2-CARBOXYLIC ACID) Hazard Symbols R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
Synonyms

4-[(4-Chlorophenyl)sulfonyl]-3-methylthiophene-2-carboxylicacid;

 

2-Thiophenecarboxylicacid, 4-[(4-chlorophenyl)sulfonyl]-3-methyl- Specification

The 2-Thiophenecarboxylicacid, 4-[(4-chlorophenyl)sulfonyl]-3-methyl-, with CAS registry number 175137-65-2, has the systematic name of 4-[(4-chlorophenyl)sulfonyl]-3-methylthiophene-2-carboxylic acid. And the chemical formula of this chemical is C12H9ClO4S2.

Physical properties of 2-Thiophenecarboxylicacid, 4-[(4-chlorophenyl)sulfonyl]-3-methyl-: (1)ACD/LogP: 3.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 0.38; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.98; (8)ACD/KOC (pH 7.4): 1.44; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 97.06 Å2; (13)Index of Refraction: 1.631; (14)Molar Refractivity: 74.14 cm3; (15)Molar Volume: 208 cm3; (16)Polarizability: 29.39×10-24cm3; (17)Surface Tension: 59.5 dyne/cm; (18)Density: 1.522 g/cm3; (19)Flash Point: 281.3 °C; (20)Enthalpy of Vaporization: 86.25 kJ/mol; (21)Boiling Point: 541.6 °C at 760 mmHg; (22)Vapour Pressure: 1.46E-12 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The 2-Thiophenecarboxylicacid, 4-[(4-chlorophenyl)sulfonyl]-3-methyl- irritates to eyes, respiratory system and skin. And this chemical is harmful by inhalation, in contact with skin and if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1c(c(sc1)C(=O)O)C)c2ccc(Cl)cc2
(2)InChI: InChI=1/C12H9ClO4S2/c1-7-10(6-18-11(7)12(14)15)19(16,17)9-4-2-8(13)3-5-9/h2-6H,1H3,(H,14,15)
(3)InChIKey: WZQQSJVPCVCQKE-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C12H9ClO4S2/c1-7-10(6-18-11(7)12(14)15)19(16,17)9-4-2-8(13)3-5-9/h2-6H,1H3,(H,14,15)
(5)Std. InChIKey: WZQQSJVPCVCQKE-UHFFFAOYSA-N

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