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Trans-Crotonyl Chloride
CAS: 625-35-4 | C4H5ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
625-35-4
Molecular Formula:
C4H5ClO
Molecular Mass:
104.54 g/mol
Names and Synonyms:
Trans-Crotonyl Chloride
2-Butenoyl chloride, (2E)-
Crotonoyl chloride, (E)-
2-Butenoyl chloride, (E)-
(2E)-2-Butenoyl chloride
(E)-Crotonoyl chloride
trans-2-Butenoyl chloride
trans-Crotonoyl chloride
(E)-But-2-enoyl chloride
(E)-Crotonic acid chloride
(E)-Crotonyl chloride
trans-Crotonyl chloride
(E)-Crotonyl chloride
Identifiers:
SMILES:
C/C=C/C(=O)Cl
InChI:
InChI=1S/C4H5ClO/c1-2-3-4(5)6/h2-3H,1H3/b3-2+
Key Properties
Boiling Point
77-80 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
72-74 °C
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 | 104.54 g/mol | CAS Common Chemistry |
| 104.536 g/mol | RDKit | |
| 104.00289246 g/mol | RDKit | |
| Boiling Point | 77-80 °C @ Press: 15 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 25.673999999999992 | RDKit |
