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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 Weight:
152.964 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+
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 152.964 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.943184664 g/mol | RDKit |
| Heavy | Heavy Atom Count | 8 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 34.14 Ų | RDKit |
| Physical Properties | LogP | 1.0734 | RDKit |
| molecular_mass | 152.96 g/mol | Legacy Database | |
| cas-boiling-point | 159 °C | Legacy Database | |
| cas-canonical-smile | O=C(Cl)C=CC(=O)Cl | Legacy Database | |
| cas-inchi | InChI=1S/C4H2Cl2O2/c5-3(7)1-2-4(6)8/h1-2H/b2-1+ | Legacy Database | |
| cas-inchi-key | InChIKey=ZLYYJUJDFKGVKB-OWOJBTEDSA-N | Legacy Database | |
| cas-melting-point | 260 °C (decomp) | Legacy Database | |
| cas-name | Fumaryl chloride | Legacy Database | |
| Molar | Molar Refractivity | 30.86 | RDKit |
