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1-Fluoro-4-(1-Methylethenyl)Benzene
CAS: 350-40-3 | C9H9F
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
350-40-3
Molecular Formula:
C9H9F
Molecular Mass:
136.17 g/mol
Names and Synonyms:
1-Fluoro-4-(1-Methylethenyl)Benzene
Benzene, 1-fluoro-4-(1-methylethenyl)-
Styrene, p-fluoro-α-methyl-
1-Fluoro-4-(1-methylethenyl)benzene
p-Fluoro-α-methylstyrene
4-Fluoro-α-methylstyrene
1-Fluoro-4-isopropenylbenzene
2-(4-Fluorophenyl)propene
2-(4-Fluorophenyl)-1-propene
4-Fluoro-1-isopropenylbenzene
NSC 74474
1-Fluoro-4-(prop-1-en-2-yl)benzene
Identifiers:
SMILES:
C=C(C)c1ccc(F)cc1
InChI:
InChI=1S/C9H9F/c1-7(2)8-3-5-9(10)6-4-8/h3-6H,1H2,2H3
Key Properties
Boiling Point
90-94 °C @ Press: 80 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.17 g/mol | CAS Common Chemistry |
| 136.16899999999998 g/mol | RDKit | |
| 136.068828508 g/mol | RDKit | |
| Boiling Point | 90-94 °C @ Press: 80 Torr | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(C=C1)C(=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9F/c1-7(2)8-3-5-9(10)6-4-8/h3-6H,1H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VIXHMBLBLJSGIB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Fluoro-4-(1-methylethenyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.8588000000000013 | RDKit |
| Molar Refractivity | 41.108000000000025 | RDKit |
