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2-Chlorobutane
CAS: 78-86-4 | C4H9Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78-86-4
Molecular Formula:
C4H9Cl
Molecular Mass:
92.57 g/mol
Names and Synonyms:
2-Chlorobutane
Butane, 2-chloro-
2-Chlorobutane
sec-Butyl chloride
1-Methylpropyl chloride
(±)-2-Chlorobutane
Identifiers:
SMILES:
CCC(C)Cl
InChI:
InChI=1S/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3
Key Properties
Boiling Point
68 °C
CAS Common Chemistry
Melting Point
-140 °C
CAS Common Chemistry
Density
0.86 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 |
| 92.569 g/mol | RDKit | |
| 92.039277968 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.86210 g/cm3 @ Temp: 30 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Chlorobutane | CAS Common Chemistry |
| Boiling Point | 68 °C | CAS Common Chemistry |
| Canonical SMILES | ClC(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BSPCSKHALVHRSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -140 °C | CAS Common Chemistry |
| Name | 2-Chlorobutane | 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 | 2.0237 | RDKit |
| Molar Refractivity | 25.605999999999987 | RDKit |
