8-Fluoroisoquinoline
- Iupac Name：8-fluoroisoquinoline
- CAS No.: 1075-00-9
- Molecular Weight：147.152
- Modify Date.: 2022-11-10 22:50
1. Names and Identifiers
- 1.1 Name
- 8-Fluoroisoquinoline
- 1.2 Synonyms
8-Fluor-isochinolin 8-Fluoro-2-azanaphthalene 8-fluoro-isoquinoline 8-Fluoroisoquinoline ISO 9001：2015 REACH Isoquinoline, 8-fluoro- Isoquinoline,8-fluoro
- 1.3 CAS No.
- 1075-00-9
- 1.4 CID
- 26985665
- 1.5 Molecular Formula
- C9H6FN (isomer)
- 1.6 Inchi
- InChI=1S/C9H6FN/c10-9-3-1-2-7-4-5-11-6-8(7)9/h1-6H
- 1.7 InChIkey
- AAQUCBIWXJSBEU-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=CC2=C(C=NC=C2)C(=C1)F
- 1.9 Isomers Smiles
- C1=CC2=C(C=NC=C2)C(=C1)F
2. Properties
- 2.1 Density
- 1.216
- 2.1 Boiling point
- 255.3°Cat760mmHg
- 2.1 Refractive index
- 1.614
- 2.1 Flash Point
- 108.2°C
- 2.1 Precise Quality
- 147.04800
- 2.1 PSA
- 12.89000
- 2.1 logP
- 2.37390
- 2.1 pKa
- 4.82±0.23(Predicted)
- 2.2 StorageTemp
- Sealed in dry,Room Temperature
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
1075-00-9Total: 5 Synthesis Route
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Literatures:
Briet, Nicolas; Brookes, Michael H; Davenport, Richard J; Galvin, Frances C.A; Gilbert, Philip J; Mack, Stephen R; Sabin, Verity
Tetrahedron, 2002 , vol. 58, # 29 p. 5761 - 5766
Yield: ~3%
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7. Computational chemical data
- Molecular Weight: 147.152g/mol
- Molecular Formula: C9H6FN
- Compound Is Canonicalized: True
- XLogP3-AA: 2.2
- Exact Mass: 147.048427358
- Monoisotopic Mass: 147.048427358
- Complexity: 138
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 12.9
- Heavy Atom Count: 11
- 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: AAADcYByAQAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHQAAAAAADADBGgw8gNIIEACgAjBnRACCgCAxAiAI2CA4ZJgIIGLAkZGEIAhggADIyAcQgIAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==
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