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Molecule
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
Identifiers
CAS Registry Number
513-36-0
SMILES
CC(C)CCl
InChI Key
QTBFPMKWQKYFLR-UHFFFAOYSA-N
InChI
InChI=1S/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3
Names and Synonyms
- Isobutyl Chloride Common Name
- Propane, 1-chloro-2-methyl- Synonym
- 1-Chloro-2-methylpropane Synonym
- Isobutyl chloride Synonym
- 2-Methylpropyl chloride Synonym
- 2-Methyl-1-chloropropane Synonym
- 2-Chloromethylpropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 92.57 g/mol | CAS Common Chemistry |
| 92.56899999999999 g/mol | RDKit | |
| 92.569 g/mol | RDKit | |
| 92.566 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 92.039277968 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 92.57 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9Cl.
