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Molecule
1,2-Dichlorobutane
CAS: 616-21-7 · C4H8Cl2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 616-21-7
- Molecular Formula
- C4H8Cl2
- Molecular Mass
- 127.01 g/mol
Identifiers
CAS Registry Number
616-21-7
SMILES
CCC(Cl)CCl
InChI Key
PQBOTZNYFQWRHU-UHFFFAOYSA-N
InChI
InChI=1S/C4H8Cl2/c1-2-4(6)3-5/h4H,2-3H2,1H3
Names and Synonyms
- 1,2-Dichlorobutane Synonym
- Butane, 1,2-dichloro- Synonym
- 1,2-Dichlorobutane Synonym
- dl-1,2-Dichlorobutane Synonym
- (±)-1,2-Dichlorobutane Synonym
- NSC 93880 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.01 g/mol | CAS Common Chemistry |
| 127.014 g/mol | RDKit | |
| 127.008 g/mol | chempirical lib | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1116 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 124.1 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC(Cl)CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H8Cl2/c1-2-4(6)3-5/h4H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PQBOTZNYFQWRHU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2-Dichlorobutane | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.2426000000000004 | RDKit |
| 2.2426 | RDKit | |
| Molar Refractivity | 30.651999999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 126.00030561599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 127.01 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8Cl2.
