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1,2,3,4-Tetrabromobutane
CAS: 1529-68-6 | C4H6Br4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1529-68-6
Molecular Formula:
C4H6Br4
Molecular Mass:
373.71 g/mol
Names and Synonyms:
1,2,3,4-Tetrabromobutane
Butane, 1,2,3,4-tetrabromo-
1,2,3,4-Tetrabromobutane
Tetrabromobutane
Fire Guard 5000
NSC 505
Identifiers:
SMILES:
BrCC(Br)C(Br)CBr
InChI:
InChI=1S/C4H6Br4/c5-1-3(7)4(8)2-6/h3-4H,1-2H2
Key Properties
Boiling Point
118-123 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
118 °C @ Solvent: Ligroine
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 | 373.71 g/mol | CAS Common Chemistry |
| 373.708 g/mol | RDKit | |
| 369.720298592 g/mol | RDKit | |
| Boiling Point | 118-123 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | BrCC(Br)C(Br)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C4H6Br4/c5-1-3(7)4(8)2-6/h3-4H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HGRZLIGHKHRTRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 1,2,3,4-Tetrabromobutane | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 3.3032000000000012 | RDKit |
| Molar Refractivity | 53.018000000000015 | RDKit |
