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Butyl Chloroformate
CAS: 592-34-7 | C5H9ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
592-34-7
Molecular Formula:
C5H9ClO2
Molecular Mass:
136.58 g/mol
Names and Synonyms:
Butyl Chloroformate
Carbonochloridic acid, butyl ester
Formic acid, chloro-, butyl ester
Butyl chloroformate
Chloroformic acid butyl ester
Butyl chlorocarbonate
Butoxycarbonyl chloride
n-Butyl chloroformate
NSC 8428
Butan-1-yl chloroformate
Chloroformic acid n-butyl ester
Butyl carbonochloridate
Identifiers:
SMILES:
CCCCOC(=O)Cl
InChI:
InChI=1S/C5H9ClO2/c1-2-3-4-8-5(6)7/h2-4H2,1H3
Key Properties
Boiling Point
142 °C
CAS Common Chemistry
Density
1.07 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 | 136.58 g/mol | CAS Common Chemistry |
| 136.57799999999997 g/mol | RDKit | |
| 136.029107208 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.074 g/cm3 @ Temp: 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 | RDKit |
