1H-Pyrrole-3-carboxylicacid, 1-[2-[[(2,6-dichlorophenyl)methyl]thio]ethyl]-2-methyl-5-phenyl- supplier

Name
1-(2,6-DICHLOROBENZYL)THIOETHYL-2-METHYL 5-PHENYLPYRROLE-3-CARBOXYLIC ACID
EINECS
CAS No. 306936-26-5
Density 1.3 g/cm³
Solubility
Melting Point 179-181 °C
Formula C₂₁H₁₉Cl₂NO₂S
Boiling Point 591.1 °C at 760 mmHg
Molecular Weight 420.35
Flash Point 311.3 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms 1-{2-[(2,6-dichlorobenzyl)sulfanyl]ethyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylic acid;
PSA 67.53000
LogP 6.40190

1H-Pyrrole-3-carboxylicacid, 1-[2-[[(2,6-dichlorophenyl)methyl]thio]ethyl]-2-methyl-5-phenyl- Specification

The 1H-Pyrrole-3-carboxylicacid, 1-[2-[[(2,6-dichlorophenyl)methyl]thio]ethyl]-2-methyl-5-phenyl-, with the CAS registry number 306936-43-6, is also known as 1-(2,6-Dichlorobenzyl)thioethyl-2-methyl-5-phenylpyrrole-3-carboxylic acid. This chemical's molecular formula is C₂₁H₁₉Cl₂NO₂S and molecular weight is 420.3521. Its systematic name is called 1-{2-[(2,6-dichlorobenzyl)sulfanyl]ethyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylic acid. When you are using this chemical, please be cautious about it. This chemical may cause inflammation to the skin or other mucous membranes.

Physical properties of 1H-Pyrrole-3-carboxylicacid, 1-[2-[[(2,6-dichlorophenyl)methyl]thio]ethyl]-2-methyl-5-phenyl-: (1)ACD/LogP: 6.97; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.74; (4)ACD/LogD (pH 7.4): 5.22; (5)ACD/BCF (pH 5.5): 67876.42; (6)ACD/BCF (pH 7.4): 2070.29; (7)ACD/KOC (pH 5.5): 85601.2; (8)ACD/KOC (pH 7.4): 2610.91; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.625; (13)Molar Refractivity: 114.16 cm³; (14)Molar Volume: 322.6 cm³; (15)Surface Tension: 47.2 dyne/cm; (16)Density: 1.3 g/cm³; (17)Flash Point: 311.3 °C; (18)Enthalpy of Vaporization: 92.74 kJ/mol; (19)Boiling Point: 591.1 °C at 760 mmHg; (20)Vapour Pressure: 8.09E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cccc(Cl)c1CSCCn3c(c(cc3c2ccccc2)C(=O)O)C
(2)InChI: InChI=1/C21H19Cl2NO2S/c1-14-16(21(25)26)12-20(15-6-3-2-4-7-15)24(14)10-11-27-13-17-18(22)8-5-9-19(17)23/h2-9,12H,10-11,13H2,1H3,(H,25,26)
(3)InChIKey: XSUIIOWGOVWMOB-UHFFFAOYAS

Product Name

1-(2,6-DICHLOROBENZYL)THIOETHYL-2-METHYL 5-PHENYLPYRROLE-3-CARBOXYLIC ACID

1H-Pyrrole-3-carboxylicacid, 1-[2-[[(2,6-dichlorophenyl)methyl]thio]ethyl]-2-methyl-5-phenyl- Specification

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