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Molecule
1-Chloro-2-[(1Z)-3-Chloro-2-(4-Fluorophenyl)-1-Propen-1-Yl]Benzene
CAS: 133001-05-5 · C15H11Cl2F
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 133001-05-5
- Molecular Formula
- C15H11Cl2F
- Molecular Mass
- 281.16 g/mol
Identifiers
CAS Registry Number
133001-05-5
SMILES
Fc1ccc(/C(=C/c2ccccc2Cl)CCl)cc1
InChI Key
JSTUCVNHFRSOGR-UKTHLTGXSA-N
InChI
InChI=1S/C15H11Cl2F/c16-10-13(11-5-7-14(18)8-6-11)9-12-3-1-2-4-15(12)17/h1-9H,10H2/b13-9+
Names and Synonyms
- 1-Chloro-2-[(1Z)-3-Chloro-2-(4-Fluorophenyl)-1-Propen-1-Yl]Benzene Synonym
- Benzene, 1-chloro-2-[(1Z)-3-chloro-2-(4-fluorophenyl)-1-propen-1-yl]- Synonym
- Benzene, 1-chloro-2-[3-chloro-2-(4-fluorophenyl)-1-propenyl]-, (Z)- Synonym
- 1-Chloro-2-[(1Z)-3-chloro-2-(4-fluorophenyl)-1-propen-1-yl]benzene Synonym
- Z-3-Chloro-2-(4-fluorophenyl)-1-(2-chlorophenyl)propene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.16 g/mol | CAS Common Chemistry |
| 281.157 g/mol | RDKit | |
| 281.151 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=C(C=C1)C(=CC=2C=CC=CC2Cl)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C15H11Cl2F/c16-10-13(11-5-7-14(18)8-6-11)9-12-3-1-2-4-15(12)17/h1-9H,10H2/b13-9+ | CAS Common Chemistry |
| InChI Key | InChIKey=JSTUCVNHFRSOGR-UKTHLTGXSA-N | CAS Common Chemistry |
| Name | 1-Chloro-2-[(1Z)-3-chloro-2-(4-fluorophenyl)-1-propen-1-yl]benzene | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.258500000000002 | RDKit |
| 5.2585 | RDKit | |
| Molar Refractivity | 76.44300000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 280.022183932 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 281.16 g/mol. Edit any field — others recompute live.
