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1-Bromo-4-Chlorobutane
CAS: 6940-78-9 | C4H8BrCl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6940-78-9
Molecular Formula:
C4H8BrCl
Molecular Mass:
171.47 g/mol
Names and Synonyms:
1-Bromo-4-Chlorobutane
Butane, 1-bromo-4-chloro-
1-Bromo-4-chlorobutane
Tetramethylenechlorobromide
1-Chloro-4-bromobutane
4-Bromo-1-chlorobutane
4-Bromobutyl chloride
4-Chlorobutyl bromide
4-Chloro-1-bromobutane
NSC 60193
Identifiers:
SMILES:
ClCCCCBr
InChI:
InChI=1S/C4H8BrCl/c5-3-1-2-4-6/h1-4H2
Key Properties
Boiling Point
175 °C
CAS Common Chemistry
Melting Point
96-97 °C @ Solvent: Hexane, Ethyl acetate
CAS Common Chemistry
Density
1.49 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 | 171.47 g/mol | CAS Common Chemistry |
| 171.465 g/mol | RDKit | |
| 169.949790036 g/mol | RDKit | |
| Density | 1.49 g/cm³ | CAS Common Chemistry |
| 1.488 g/cm3 @ Temp: 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 |
| Molar Refractivity | 33.748 | RDKit |
