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Home> Hot Product Listed 4   > 4,7-Dichloro-2-(trifluoromethyl)quinoline
728864-80-0 structure

4,7-Dichloro-2-(trifluoromethyl)quinoline

Iupac Name:5-[(4-methylpiperidine-1-carbonyl)amino]naphthalene-1-sulfonyl chloride
CAS No.:728864-80-0
Molecular Weight:366.86
Molecular Formula:C19H23NO3 (isomer)
Names and Identifiers
Synonyms

4,7-dichloro-2-trifluoromethylquinoline AJ-96023 AN-27445 AX8231310 CJ-19408 DB-074281 DTXSID10593978 mfcd11504914 PABBFMFOBKWLJJ-UHFFFAOYSA-N RTR-023289 SCHEMBL3344697 ST24023077 V7383 ZINC38537267

Inchi
InChI=1S/C17H19ClN2O3S/c1-12-8-10-20(11-9-12)17(21)19-15-6-2-5-14-13(15)4-3-7-16(14)24(18,22)23/h2-7,12H,8-11H2,1H3,(H,19,21)
InChkey
SDEJEUREUXVSOH-UHFFFAOYSA-N
Canonical Smiles
CC1CCN(CC1)C(=O)NC2=CC=CC3=C2C=CC=C3S(=O)(=O)Cl
Properties
Density
0.984
Boiling Point
359.4 °C at 760 mmHg
Flash Point
244ºC
Safety and Handling
Specification

The cas register number of 4,7-Dichloro-2-(trifluoromethyl)quinoline is 702640-95-7. The Systematic name about this chemical is 4,7-dichloro-2-(trifluoromethyl)quinoline.

Physical properties about 4,7-Dichloro-2-(trifluoromethyl)quinoline are: (1)ACD/LogP: 4.62; (2)ACD/LogD (pH 5.5): 4.62; (3)ACD/LogD (pH 7.4): 4.62; (4)ACD/BCF (pH 5.5): 1919; (5)ACD/BCF (pH 7.4): 1919; (6)ACD/KOC (pH 5.5): 7791.51; (7)ACD/KOC (pH 7.4): 7791.51; (8)#H bond acceptors: 1; (9)Polar Surface Area: 12.89Å2; (10)Index of Refraction: 1.567; (11)Molar Refractivity: 56.95 cm3; (12)Molar Volume: 174.1 cm3; (13)Polarizability: 22.57x10-24cm3; (14)Surface Tension: 38.6 dyne/cm; (15)Enthalpy of Vaporization: 48.95 kJ/mol; (16)Vapour Pressure: 0.0105 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1cc(Cl)c2ccc(Cl)cc2n1
(2)InChI: InChI=1/C10H4Cl2F3N/c11-5-1-2-6-7(12)4-9(10(13,14)15)16-8(6)3-5/h1-4H
(3)InChIKey: PABBFMFOBKWLJJ-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C10H4Cl2F3N/c11-5-1-2-6-7(12)4-9(10(13,14)15)16-8(6)3-5/h1-4H
(5)Std. InChIKey: PABBFMFOBKWLJJ-UHFFFAOYSA-N

Computational chemical data
  • Molecular Weight:366.86g/mol
  • Molecular Formula:C19H23NO3
  • Compound Is Canonicalized:True
  • Exact Mass:366.08
  • Monoisotopic Mass:366.08
  • Complexity:555
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Heavy Atom Count:24
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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