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Molecule
3-Chloropropyl Chloroformate
CAS: 628-11-5 · C4H6Cl2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 628-11-5
- Molecular Formula
- C4H6Cl2O2
- Molecular Mass
- 157.00 g/mol
Identifiers
CAS Registry Number
628-11-5
SMILES
O=C(Cl)OCCCCl
InChI Key
MTXMEFUEBCFWCY-UHFFFAOYSA-N
InChI
InChI=1S/C4H6Cl2O2/c5-2-1-3-8-4(6)7/h1-3H2
Names and Synonyms
- 3-Chloropropyl Chloroformate Synonym
- Carbonochloridic acid, 3-chloropropyl ester Synonym
- Formic acid, chloro-, 3-chloropropyl ester Synonym
- (3-Chloropropoxy)carbonyl chloride Synonym
- 3-Chloropropyl chloroformate Synonym
- γ-Chloropropyl chloroformate Synonym
- Chloroformic acid 3-chloropropyl ester Synonym
- 3-Chloropropyl carbonochloridate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.00 g/mol | CAS Common Chemistry |
| 156.996 g/mol | RDKit | |
| 156.99 g/mol | chempirical lib | |
| Density | 1.29 g/cm³ | CAS Common Chemistry |
| 1.2946 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 177 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)OCCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C4H6Cl2O2/c5-2-1-3-8-4(6)7/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MTXMEFUEBCFWCY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloropropyl chloroformate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.9907 | RDKit |
| 2.06 | chempirical lib | |
| Molar Refractivity | 32.53799999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 155.974484792 g/mol | RDKit |
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
160
140
120
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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 = 157.00 g/mol; density = 1.290 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6Cl2O2.
