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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 Weight:
136.57799999999997 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
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
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.
All Properties
Comprehensive physical and chemical properties
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 136.57799999999997 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 136.029107208 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 8 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 3 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 26.3 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 2.1619 | RDKit |
cas-canonical-smile | O=C(Cl)OCCCC None | Legacy Database |
molecular_mass | 136.58 g/mol | Legacy Database |
density | 1.07 g/cm³ | Legacy Database |
cas-boiling-point | 142 °C None | Legacy Database |
cas-density | 1.074 g/cm3 @ Temp: 25 °C None | Legacy Database |
cas-inchi | InChI=1S/C5H9ClO2/c1-2-3-4-8-5(6)7/h2-4H2,1H3 None | Legacy Database |
cas-inchi-key | InChIKey=NRDQFWXVTPZZAZ-UHFFFAOYSA-N None | Legacy Database |
cas-name | Butyl chloroformate None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 32.10899999999999 | RDKit |