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Molecule
Trans-Crotonyl Chloride
CAS: 625-35-4 · C4H5ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 625-35-4
- Molecular Formula
- C4H5ClO
- Molecular Mass
- 104.54 g/mol
Identifiers
CAS Registry Number
625-35-4
SMILES
C/C=C/C(=O)Cl
InChI Key
RJUIDDKTATZJFE-NSCUHMNNSA-N
InChI
InChI=1S/C4H5ClO/c1-2-3-4(5)6/h2-3H,1H3/b3-2+
Names and Synonyms
- Trans-Crotonyl Chloride Synonym
- 2-Butenoyl chloride, (2E)- Synonym
- Crotonoyl chloride, (E)- Synonym
- 2-Butenoyl chloride, (E)- Synonym
- (2E)-2-Butenoyl chloride Synonym
- (E)-Crotonoyl chloride Synonym
- trans-2-Butenoyl chloride Synonym
- trans-Crotonoyl chloride Synonym
- (E)-But-2-enoyl chloride Synonym
- (E)-Crotonic acid chloride Synonym
- (E)-Crotonyl chloride Synonym
- trans-Crotonyl chloride Synonym
- (E)-Crotonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.54 g/mol | CAS Common Chemistry |
| 104.536 g/mol | RDKit | |
| 104.533 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C=CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H5ClO/c1-2-3-4(5)6/h2-3H,1H3/b3-2+ | CAS Common Chemistry |
| InChI Key | InChIKey=RJUIDDKTATZJFE-NSCUHMNNSA-N | CAS Common Chemistry |
| Melting Point | 72-74 °C | CAS Common Chemistry |
| Name | trans-Crotonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.3279 | RDKit |
| 1.43 | chempirical lib | |
| Molar Refractivity | 25.673999999999992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 104.00289246 g/mol | RDKit |
| Boiling Point | 77-80 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 104.54 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5ClO.
