-
Name
1H-Pyrrolo[2,3-b]pyridine, 4-chloro-1-[(4-methylphenyl)sulfonyl]-3-(trifluoromethyl)-
- EINECS
- CAS No. 869335-74-0
- Article Data3
- CAS DataBase
- Density 1.518 g/cm3
- Solubility
- Melting Point
- Formula C15H10ClF3N2O2S
- Boiling Point 484.67 °C at 760 mmHg
- Molecular Weight 374.771
- Flash Point 246.92 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 4-Chloro-1-[(4-methylphenyl)sulfonyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-beta]pyridine;
- PSA 60.34000
- LogP 5.33470
4-Chloro-1-[(4-methylphenyl)sulfonyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine Specification
The systematic name of 4-Chloro-1-[(4-methylphenyl)sulfonyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-beta]pyridine is 4-Chloro-1-[(4-methylphenyl)sulfonyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine. With the CAS registry number 869335-74-0, it is also named as 1H-Pyrrolo[2,3-b]pyridine, 4-chloro-1-[(4-methylphenyl)sulfonyl]-3-(trifluoromethyl)-. In addition, its molecular formula is C15H10ClF3N2O2S and its molecular weight is 374.77.
The other characteristics of 4-Chloro-1-[(4-methylphenyl)sulfonyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-beta]pyridine can be summarized as: (1)ACD/LogP: 4.68; (2)# of Rule of 5 Violations: 0; (3)H bond acceptors: 4; (4)H bond donors: 0; (5)Freely Rotating Bonds: 2; (6)Nominal mass: 374; (7)Average mass: 374.7653; (8)Monoisotopic mass: 374.01036; (9)Polar Surface Area: 60.34 Å2; (10)Index of Refraction: 1.608; (11)Molar Refractivity: 85.351 cm3; (12)Molar Volume: 246.842 cm3; (13)Polarizability: 33.836×10-24cm3; (14)Surface Tension: 45.436 dyne/cm; (15)Density: 1.518 g/cm3; (16)Flash Point: 246.92 °C; (17)Enthalpy of Vaporization: 75.002 kJ/mol; (18)Boiling Point: 484.67 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:FC(F)(F)c2c1c(Cl)ccnc1n(c2)S(=O)(=O)c3ccc(cc3)C
(2)InChI:InChI=1/C15H10ClF3N2O2S/c1-9-2-4-10(5-3-9)24(22,23)21-8-11(15(17,18)19)13-12(16)6-7-20-14(13)21/h2-8H,1H3
(3)InChIKey:GGLIHKGRNVVJOO-UHFFFAOYAW
(4)Std. InChI:InChI=1S/C15H10ClF3N2O2S/c1-9-2-4-10(5-3-9)24(22,23)21-8-11(15(17,18)19)13-12(16)6-7-20-14(13)21/h2-8H,1H3
(5)Std. InChIKey:GGLIHKGRNVVJOO-UHFFFAOYSA-N
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