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Isobutyl Chloride
CAS: 513-36-0 | C4H9Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
513-36-0
Molecular Formula:
C4H9Cl
Molecular Mass:
92.57 g/mol
Names and Synonyms:
Isobutyl Chloride
Propane, 1-chloro-2-methyl-
1-Chloro-2-methylpropane
Isobutyl chloride
2-Methylpropyl chloride
2-Methyl-1-chloropropane
2-Chloromethylpropane
Identifiers:
SMILES:
CC(C)CCl
InChI:
InChI=1S/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3
Key Properties
Boiling Point
69 °C
CAS Common Chemistry
Melting Point
-131 °C
CAS Common Chemistry
Density
0.90 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 | 92.57 g/mol | CAS Common Chemistry |
| 92.56899999999999 g/mol | RDKit | |
| 92.039277968 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isobutyl_chloride | CAS Common Chemistry |
| Boiling Point | 69 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QTBFPMKWQKYFLR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -131 °C | CAS Common Chemistry |
| Name | Isobutyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.8812 | RDKit |
| Molar Refractivity | 25.55799999999999 | RDKit |
