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Isobutyl Chloroformate
CAS: 543-27-1 | C5H9ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
543-27-1
Molecular Formula:
C5H9ClO2
Molecular Mass:
136.58 g/mol
Names and Synonyms:
Isobutyl Chloroformate
Carbonochloridic acid, 2-methylpropyl ester
2-Methylpropan-1-yl chloroformate
Formic acid, chloro-, isobutyl ester
Isobutyl chlorocarbonate
Isobutyl chloroformate
2-Methylpropyl chloroformate
2-Methylpropyl carbonochloridate
Chloroformic acid isobutyl ester
Chlorocarbonic acid isobutyl ester
Isobutoxycarbonyl chloride
Isobutyloxycarbonyl chloride
Isobutyl chloridocarbonate
IBCF
NSC 8429
Isobutyl carbonochloridate
Identifiers:
SMILES:
CC(C)COC(=O)Cl
InChI:
InChI=1S/C5H9ClO2/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3
Key Properties
Boiling Point
128.8 °C
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 | |
| Name | Isobutyl chloroformate | CAS Common Chemistry |
| InChI Key | InChIKey=YOETUEMZNOLGDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Boiling Point | 128.8 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)OCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9ClO2/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3 | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.0178000000000003 | RDKit |
| Molar Refractivity | 32.03899999999999 | RDKit |
