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Molecule
Butyl Chloroformate
CAS: 592-34-7 · C5H9ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 592-34-7
- Molecular Formula
- C5H9ClO2
- Molecular Mass
- 136.58 g/mol
Identifiers
CAS Registry Number
592-34-7
SMILES
CCCCOC(=O)Cl
InChI Key
NRDQFWXVTPZZAZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H9ClO2/c1-2-3-4-8-5(6)7/h2-4H2,1H3
Names and Synonyms
- Butyl Chloroformate Synonym
- Carbonochloridic acid, butyl ester Synonym
- Formic acid, chloro-, butyl ester Synonym
- Butyl chloroformate Synonym
- Chloroformic acid butyl ester Synonym
- Butyl chlorocarbonate Synonym
- Butoxycarbonyl chloride Synonym
- n-Butyl chloroformate Synonym
- NSC 8428 Synonym
- Butan-1-yl chloroformate Synonym
- Chloroformic acid n-butyl ester Synonym
- Butyl carbonochloridate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.58 g/mol | CAS Common Chemistry |
| 136.57799999999997 g/mol | RDKit | |
| 136.578 g/mol | RDKit | |
| 136.575 g/mol | chempirical lib | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.074 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 142 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)OCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H9ClO2/c1-2-3-4-8-5(6)7/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NRDQFWXVTPZZAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butyl 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 | 2.1619 | RDKit |
| Molar Refractivity | 32.10899999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 136.029107208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 136.58 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9ClO2.
