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Propyl Chloroformate
CAS: 109-61-5 | C4H7ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109-61-5
Molecular Formula:
C4H7ClO2
Molecular Mass:
122.55 g/mol
Names and Synonyms:
Propyl Chloroformate
Carbonochloridic acid, propyl ester
Formic acid, chloro-, propyl ester
Propyl chlorocarbonate
Propyl chloroformate
n-Propyl chloroformate
Propyl carbonochloridate
Chloroformic acid propyl ester
Chloroformic acid n-propyl ester
Identifiers:
SMILES:
CCCOC(=O)Cl
InChI:
InChI=1S/C4H7ClO2/c1-2-3-7-4(5)6/h2-3H2,1H3
Key Properties
Boiling Point
112.4 °C
CAS Common Chemistry
Density
1.09 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 | 122.55 g/mol | CAS Common Chemistry |
| 122.55099999999999 g/mol | RDKit | |
| 122.013457144 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.091 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 112.4 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)OCCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H7ClO2/c1-2-3-7-4(5)6/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QQKDTTWZXHEGAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propyl chloroformate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.7718 | RDKit |
| Molar Refractivity | 27.49199999999999 | RDKit |
