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8-Trifluoromethylquinoline structure
8-Trifluoromethylquinoline structure

8-Trifluoromethylquinoline

Iupac Name:8-(trifluoromethyl)quinoline
CAS No.: 317-57-7
Molecular Weight:197.16
Modify Date.: 2022-11-29 10:25
1. Names and Identifiers
1.1 Name
8-Trifluoromethylquinoline
1.2 Synonyms

8-(Trifluoromethyl)quinoline 8-CF3 quinoline 8-Trifluormethyl-chinolin 8-Trifluoromethylquinoline 8-trifluoromethyl-quinoline 8-trifluoromethylQUINOLINE:8-(trifluoromethyl)QUINOLINE Quinoline, 8-(trifluoromethyl)-

1.3 CAS No.
317-57-7
1.4 CID
12647568
1.5 Molecular Formula
C10H6F3N (isomer)
1.6 Inchi
InChI=1S/C10H6F3N/c11-10(12,13)8-5-1-3-7-4-2-6-14-9(7)8/h1-6H
1.7 InChIkey
AJXUSUNIYLSPER-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC2=C(C(=C1)C(F)(F)F)N=CC=C2
1.9 Isomers Smiles
C1=CC2=C(C(=C1)C(F)(F)F)N=CC=C2
2. Properties
2.1 Density
1.311
2.1 Melting point
66℃
2.1 Boiling point
244℃
2.1 Refractive index
1.54
2.1 Flash Point
101℃
2.1 Precise Quality
197.04500
2.1 PSA
12.89000
2.1 logP
3.25360
2.1 Storage
Ambient temperatures.
2.2 pKa
2.72±0.17(Predicted)
3. Safety and Handling
3.1 Hazard Codes
Xi
3.1 Hazard Class
IRRITANT
3.1 Specification

The cas register number of 8-Trifluoromethylquinoline is 317-57-7. It also can be called as Quinoline, 8-(trifluoromethyl)- and the Systematic name about this chemical is 8-(trifluoromethyl)quinoline.

Physical properties about 8-Trifluoromethylquinoline are: (1)ACD/LogP: 2.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 47; (6)ACD/BCF (pH 7.4): 47; (7)ACD/KOC (pH 5.5): 545; (8)ACD/KOC (pH 7.4): 546; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 12.89Å2; (13)Index of Refraction: 1.54; (14)Molar Refractivity: 47.166 cm3; (15)Molar Volume: 150.284 cm3; (16)Surface Tension: 33.838 dyne/cm; (17)Density: 1.312 g/cm3; (18)Flash Point: 101.187 °C; (19)Enthalpy of Vaporization: 46.125 kJ/mol; (20)Boiling Point: 243.701 °C at 760 mmHg; (21)Vapour Pressure: 0.049 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1.SMILES: FC(F)(F)c1cccc2cccnc12
2.InChI: InChI=1/C10H6F3N/c11-10(12,13)8-5-1-3-7-4-2-6-14-9(7)8/h1-6H 
3.InChIKey: AJXUSUNIYLSPER-UHFFFAOYAT
4.Std. InChI: InChI=1S/C10H6F3N/c11-10(12,13)8-5-1-3-7-4-2-6-14-9(7)8/h1-6H

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4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

6. Precursor and Product
7. Computational chemical data
  • Molecular Weight: 197.16g/mol
  • Molecular Formula: C10H6F3N
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 197.04523368
  • Monoisotopic Mass: 197.04523368
  • Complexity: 202
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 12.9
  • Heavy Atom Count: 14
  • 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
  • CACTVS Substructure Key Fingerprint: AAADcYByAYAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHQAAAAAADAjBHhQ8wPIIEACgAzRnRACCgCAxAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQgMAOAAACAAACAAAAAAQAAAQAAAAAAAAAAA==
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