5-(TRIFLUOROMETHYL)NICOTINONITRILE
- Iupac Name：5-(trifluoromethyl)pyridine-3-carbonitrile
- CAS No.: 951624-83-2
- Molecular Weight：172.1073296
- Modify Date.: 2022-11-25 06:21
1. Names and Identifiers
- 1.1 Name
- 5-(TRIFLUOROMETHYL)NICOTINONITRILE
- 1.2 Synonyms
3-Pyridinecarbonitrile, 5-(trifluoroMethyl)- 5-(TRIFLUOROMETHYL)NICOTINONITRILE 5-(Trifluoromethyl)pyridine-3-carbonitrile
- 1.3 CAS No.
- 951624-83-2
- 1.4 CID
- 28306168
- 1.5 Molecular Formula
- C7H3F3N2 (isomer)
- 1.6 Inchi
- InChI=1S/C7H3F3N2/c8-7(9,10)6-1-5(2-11)3-12-4-6/h1,3-4H
- 1.7 InChIkey
- HAWFNLPVIMFXGB-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=C(C=NC=C1C(F)(F)F)C#N
- 1.9 Isomers Smiles
- C1=C(C=NC=C1C(F)(F)F)C#N
2. Properties
- 2.1 Density
- 1.37
- 2.1 Melting point
- 46-47°C
- 2.1 Boiling point
- 204.4°C at 760 mmHg
- 2.1 Refractive index
- 1.456
- 2.1 Flash Point
- 77.4°C
- 2.1 Precise Quality
- 172.02500
- 2.1 PSA
- 36.68000
- 2.1 logP
- 1.97208
- 2.1 pKa
- -0?+-.0.20(Predicted)
3. Safety and Handling
- 3.1 Hazard Codes
- Xi
- 3.1 Risk Statements
- 25-37/38-41
- 3.1 Safety Statements
- 7/9-22-24/25-26-36/37/39-45-51
- 3.1 Hazard Class
- IRRITANT
- 3.1 RIDADR
- UN 2811 6.1 / PGIII
- 3.1 WGK Germany
- 3
4. Synthesis Route
951624-83-2Total: 1 Synthesis Route
6. Computational chemical data
- Molecular Weight: 172.1073296g/mol
- Molecular Formula: C7H3F3N2
- Compound Is Canonicalized: True
- XLogP3-AA: 1.5
- Exact Mass: 172.02483259
- Monoisotopic Mass: 172.02483259
- Complexity: 202
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Topological Polar Surface Area: 36.7
- Heavy Atom Count: 12
- 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: AAADcQBjAYAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHQAAAAAADADBGhQ8gJIIEACwBjBnRACigCAxACAA2CAoRJgIoOLAkZGEIAhggADIyA4QAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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