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3-Chloropropyl Chloroformate
CAS: 628-11-5 | C4H6Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
628-11-5
Molecular Formula:
C4H6Cl2O2
Molecular Mass:
157.00 g/mol
Names and Synonyms:
3-Chloropropyl Chloroformate
Carbonochloridic acid, 3-chloropropyl ester
Formic acid, chloro-, 3-chloropropyl ester
(3-Chloropropoxy)carbonyl chloride
3-Chloropropyl chloroformate
γ-Chloropropyl chloroformate
Chloroformic acid 3-chloropropyl ester
3-Chloropropyl carbonochloridate
Identifiers:
SMILES:
O=C(Cl)OCCCCl
InChI:
InChI=1S/C4H6Cl2O2/c5-2-1-3-8-4(6)7/h1-3H2
Key Properties
Boiling Point
177 °C
CAS Common Chemistry
Density
1.29 g/cm³
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 | 157.00 g/mol | CAS Common Chemistry |
| 156.996 g/mol | RDKit | |
| 155.974484792 g/mol | RDKit | |
| Density | 1.29 g/cm³ | CAS Common Chemistry |
| 1.2946 g/cm3 @ Temp: 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 |
| Molar Refractivity | 32.53799999999999 | RDKit |
