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Molecule
1,3-Dichlorobutane
CAS: 1190-22-3 · C4H8Cl2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1190-22-3
- Molecular Formula
- C4H8Cl2
- Molecular Mass
- 127.01 g/mol
Identifiers
CAS Registry Number
1190-22-3
SMILES
CC(Cl)CCCl
InChI Key
QBGVARBIQGHVKR-UHFFFAOYSA-N
InChI
InChI=1S/C4H8Cl2/c1-4(6)2-3-5/h4H,2-3H2,1H3
Names and Synonyms
- 1,3-Dichlorobutane Systematic Name
- Butane, 1,3-dichloro- Synonym
- 1,3-Dichlorobutane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.01 g/mol | CAS Common Chemistry |
| 127.01400000000001 g/mol | RDKit | |
| 127.014 g/mol | RDKit | |
| 127.008 g/mol | chempirical lib | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1158 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 134 °C | CAS Common Chemistry |
| Canonical SMILES | ClCCC(Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8Cl2/c1-4(6)2-3-5/h4H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QBGVARBIQGHVKR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-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 = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8Cl2.
