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Molecule
1-Bromo-4-Chlorobutane
CAS: 6940-78-9 · C4H8BrCl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6940-78-9
- Molecular Formula
- C4H8BrCl
- Molecular Mass
- 171.47 g/mol
Identifiers
CAS Registry Number
6940-78-9
SMILES
ClCCCCBr
InChI Key
NIDSRGCVYOEDFW-UHFFFAOYSA-N
InChI
InChI=1S/C4H8BrCl/c5-3-1-2-4-6/h1-4H2
Names and Synonyms
- 1-Bromo-4-Chlorobutane Systematic Name
- Butane, 1-bromo-4-chloro- Synonym
- 1-Bromo-4-chlorobutane Synonym
- Tetramethylenechlorobromide Synonym
- 1-Chloro-4-bromobutane Synonym
- 4-Bromo-1-chlorobutane Synonym
- 4-Bromobutyl chloride Synonym
- 4-Chlorobutyl bromide Synonym
- 4-Chloro-1-bromobutane Synonym
- NSC 60193 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.47 g/mol | CAS Common Chemistry |
| 171.465 g/mol | RDKit | |
| 171.462 g/mol | chempirical lib | |
| Density | 1.49 g/cm³ | CAS Common Chemistry |
| 1.488 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 175 °C | CAS Common Chemistry |
| Canonical SMILES | ClCCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C4H8BrCl/c5-3-1-2-4-6/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NIDSRGCVYOEDFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96-97 °C @ Solvent: Hexane, Ethyl acetate | CAS Common Chemistry |
| Name | 1-Bromo-4-chlorobutane | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.4003000000000005 | RDKit |
| 2.4003 | RDKit | |
| Molar Refractivity | 33.748 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 169.949790036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 171.47 g/mol; density = 1.490 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8BrCl.
