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Molecule
Isobutyl Chloroformate
CAS: 543-27-1 · C5H9ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 543-27-1
- Molecular Formula
- C5H9ClO2
- Molecular Mass
- 136.58 g/mol
Identifiers
CAS Registry Number
543-27-1
SMILES
CC(C)COC(=O)Cl
InChI Key
YOETUEMZNOLGDB-UHFFFAOYSA-N
InChI
InChI=1S/C5H9ClO2/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3
Names and Synonyms
- Isobutyl Chloroformate Common Name
- Carbonochloridic acid, 2-methylpropyl ester Synonym
- 2-Methylpropan-1-yl chloroformate Synonym
- Formic acid, chloro-, isobutyl ester Synonym
- Isobutyl chlorocarbonate Synonym
- Isobutyl chloroformate Synonym
- 2-Methylpropyl chloroformate Synonym
- 2-Methylpropyl carbonochloridate Synonym
- Chloroformic acid isobutyl ester Synonym
- Chlorocarbonic acid isobutyl ester Synonym
- Isobutoxycarbonyl chloride Synonym
- Isobutyloxycarbonyl chloride Synonym
- Isobutyl chloridocarbonate Synonym
- IBCF Synonym
- NSC 8429 Synonym
- Isobutyl 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 | |
| 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 |
| 2.0178 | RDKit | |
| 1.88 | chempirical lib | |
| Molar Refractivity | 32.03899999999999 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9ClO2.
