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Molecule
Propyl Chloroformate
CAS: 109-61-5 · C4H7ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 109-61-5
- Molecular Formula
- C4H7ClO2
- Molecular Mass
- 122.55 g/mol
Identifiers
CAS Registry Number
109-61-5
SMILES
CCCOC(=O)Cl
InChI Key
QQKDTTWZXHEGAQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H7ClO2/c1-2-3-7-4(5)6/h2-3H2,1H3
Names and Synonyms
- Propyl Chloroformate Synonym
- Carbonochloridic acid, propyl ester Synonym
- Formic acid, chloro-, propyl ester Synonym
- Propyl chlorocarbonate Synonym
- Propyl chloroformate Synonym
- n-Propyl chloroformate Synonym
- Propyl carbonochloridate Synonym
- Chloroformic acid propyl ester Synonym
- Chloroformic acid n-propyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Boiling Point | 112.4 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)OCCC | CAS Common Chemistry |
| Molecular Mass | 122.55 g/mol | CAS Common Chemistry |
| 122.55099999999999 g/mol | RDKit | |
| 122.551 g/mol | RDKit | |
| 122.548 g/mol | chempirical lib | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.091 g/cm3 @ 20 °C | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 122.013457144 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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60
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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 = 122.55 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7ClO2.
