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Fumaryl Chloride
CAS: 627-63-4 | C4H2Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
627-63-4
Molecular Formula:
C4H2Cl2O2
Molecular Mass:
152.96 g/mol
Names and Synonyms:
Fumaryl Chloride
2-Butenedioyl dichloride, (2E)-
Fumaroyl chloride
2-Butenedioyl dichloride, (E)-
(2E)-2-Butenedioyl dichloride
Fumaryl chloride
Fumaric dichloride
Fumaroyl dichloride
Fumaric acid dichloride
Fumaric acid chloride
Fumaryl dichloride
Identifiers:
SMILES:
O=C(Cl)/C=C/C(=O)Cl
InChI:
InChI=1S/C4H2Cl2O2/c5-3(7)1-2-4(6)8/h1-2H/b2-1+
Key Properties
Boiling Point
159 °C
CAS Common Chemistry
Melting Point
260 °C (decomp)
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 | 152.96 g/mol | CAS Common Chemistry |
| 152.964 g/mol | RDKit | |
| 151.943184664 g/mol | RDKit | |
| Boiling Point | 159 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C=CC(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C4H2Cl2O2/c5-3(7)1-2-4(6)8/h1-2H/b2-1+ | CAS Common Chemistry |
| InChI Key | InChIKey=ZLYYJUJDFKGVKB-OWOJBTEDSA-N | CAS Common Chemistry |
| Melting Point | 260 °C (decomp) | CAS Common Chemistry |
| Name | Fumaryl chloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.0734 | RDKit |
| Molar Refractivity | 30.86 | RDKit |
