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Molecule
C,C′-(Oxydi-2,1-Ethanediyl) Dicarbonochloridate
CAS: 106-75-2 · C6H8Cl2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 106-75-2
- Molecular Formula
- C6H8Cl2O5
- Molecular Mass
- 231.03 g/mol
Identifiers
CAS Registry Number
106-75-2
SMILES
O=C(Cl)OCCOCCOC(=O)Cl
InChI Key
XFSAZBKSWGOXRH-UHFFFAOYSA-N
InChI
InChI=1S/C6H8Cl2O5/c7-5(9)12-3-1-11-2-4-13-6(8)10/h1-4H2
Names and Synonyms
- C,C′-(Oxydi-2,1-Ethanediyl) Dicarbonochloridate Synonym
- Carbonochloridic acid, C,C′-(oxydi-2,1-ethanediyl) ester Synonym
- Formic acid, chloro-, oxydiethylene ester Synonym
- Carbonochloridic acid, oxydi-2,1-ethanediyl ester Synonym
- Formic acid, chloro-, diester with diethylene glycol Synonym
- Diethylene glycol, bis(chloroformate) Synonym
- C,C′-(Oxydi-2,1-ethanediyl) dicarbonochloridate Synonym
- Oxydiethylene chloroformate Synonym
- 1,5-Bis[(chlorocarbonyl)oxy]-3-oxapentane Synonym
- Oxydiethylene bis(chloroformate) Synonym
- Bis(2-chlorocarbonyloxyethyl)ether Synonym
- NSC 2346 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.03 g/mol | CAS Common Chemistry |
| 231.03099999999998 g/mol | RDKit | |
| 231.031 g/mol | RDKit | |
| 231.025 g/mol | chempirical lib | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.35 g/cm3 @ 27 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(Cl)OCCOCCOC(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H8Cl2O5/c7-5(9)12-3-1-11-2-4-13-6(8)10/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XFSAZBKSWGOXRH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | C,C′-(Oxydi-2,1-ethanediyl) dicarbonochloridate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.830000000000005 Ų | RDKit |
| 61.83 Ų | RDKit | |
| LogP | 1.7538 | RDKit |
| 1.67 | chempirical lib | |
| Molar Refractivity | 45.22100000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 229.974878716 g/mol | RDKit |
| Boiling Point | 127 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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MW = 231.03 g/mol; density = 1.350 g/mL. Edit any field — others recompute live.
