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Molecule
1,2,3,4-Tetrabromobutane
CAS: 1529-68-6 · C4H6Br4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1529-68-6
- Molecular Formula
- C4H6Br4
- Molecular Mass
- 373.71 g/mol
Identifiers
CAS Registry Number
1529-68-6
SMILES
BrCC(Br)C(Br)CBr
InChI Key
HGRZLIGHKHRTRE-UHFFFAOYSA-N
InChI
InChI=1S/C4H6Br4/c5-1-3(7)4(8)2-6/h3-4H,1-2H2
Names and Synonyms
- 1,2,3,4-Tetrabromobutane Synonym
- Butane, 1,2,3,4-tetrabromo- Synonym
- 1,2,3,4-Tetrabromobutane Synonym
- Tetrabromobutane Synonym
- Fire Guard 5000 Synonym
- NSC 505 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 373.71 g/mol | CAS Common Chemistry |
| 373.708 g/mol | RDKit | |
| 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 |
| 3.3032 | RDKit | |
| Molar Refractivity | 53.018000000000015 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 369.720298592 g/mol | RDKit |
| Boiling Point | 118-123 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 373.71 g/mol. Edit any field — others recompute live.
