1-Fluoro-3-[(E)-2-Methoxyvinyl]Benzene
- Iupac Name：1-fluoro-3-(2-methoxyethenyl)benzene
- CAS No.: 438585-93-4
- Molecular Weight：152.1655632
- Modify Date.: 2022-11-23 07:30
1. Names and Identifiers
- 1.1 Name
- 1-Fluoro-3-[(E)-2-Methoxyvinyl]Benzene
- 1.2 Synonyms
(E)-1-Fluoro-3-(2-methoxyvinyl)benzene 1-fluoro-3-(2-methoxyethenyl)benzene BENZENE, 1-FLUORO-3-(2-METHOXYETHENYL)- Benzene, 1-fluoro-3-[(1E)-2-methoxyethenyl]- (9CI) CTK4D9782 CTK4I7830
- 1.3 CAS No.
- 438585-93-4
- 1.4 CID
- 22125683
- 1.5 Molecular Formula
- C9H9FO (isomer)
- 1.6 Inchi
- InChI=1S/C9H9FO/c1-11-6-5-8-3-2-4-9(10)7-8/h2-7H,1H3/b6-5+
- 1.7 InChIkey
- HFXQDGRBGIEYNE-AATRIKPKSA-N
- 1.8 Canonical Smiles
- COC=CC1=CC(=CC=C1)F
- 1.9 Isomers Smiles
- CO/C=C/C1=CC(=CC=C1)F
2. Properties
- 2.1 PSA
- 9.23000
- 2.1 logP
- 2.44280
3. 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
4. Computational chemical data
- Molecular Weight: 152.1655632g/mol
- Molecular Formula: C9H9FO
- Compound Is Canonicalized: True
- XLogP3-AA: 2.4
- Exact Mass: 152.063743068
- Monoisotopic Mass: 152.063743068
- Complexity: 134
- Rotatable Bond Count: 2
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 9.2
- Heavy Atom Count: 11
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBwIQAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwAAAAAADACgmAoyAIAABACAAiBCAAACCAAgIAAIiAAAAIgIICKAERCAIAAggAAIiAcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Realated Product Infomation
![1-Fluoro-3-[(E)-2-Methoxyvinyl]Benzene structure](http://structimg.guidechem.com/6/54/222713.png)
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