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
- View all
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
5. Synthesis Route
317-57-7Total: 3 Synthesis Route
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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