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Carbon Tetrabromide
CAS: 558-13-4 | CBr4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
558-13-4
Molecular Formula:
CBr4
Molecular Mass:
331.63 g/mol
Names and Synonyms:
Carbon Tetrabromide
Methane, tetrabromo-
Carbon tetrabromide
Tetrabromomethane
Carbon bromide (CBr4)
Methane tetrabromide
NSC 6179
Identifiers:
SMILES:
BrC(Br)(Br)Br
InChI:
InChI=1S/CBr4/c2-1(3,4)5
Key Properties
Boiling Point
189.5 °C
CAS Common Chemistry
Melting Point
90.1 °C
CAS Common Chemistry
Density
2.96 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 | 331.63 g/mol | CAS Common Chemistry |
| 331.62699999999995 g/mol | RDKit | |
| 327.6733484 g/mol | RDKit | |
| Density | 2.96 g/cm³ | CAS Common Chemistry |
| 2.9608 g/cm3 @ Temp: 100 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Carbon_tetrabromide | CAS Common Chemistry |
| Boiling Point | 189.5 °C | CAS Common Chemistry |
| Canonical SMILES | BrC(Br)(Br)Br | CAS Common Chemistry |
| InChI | InChI=1S/CBr4/c2-1(3,4)5 | CAS Common Chemistry |
| InChI Key | InChIKey=HJUGFYREWKUQJT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90.1 °C | CAS Common Chemistry |
| Name | Carbon tetrabromide | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.1773000000000002 | RDKit |
| Molar Refractivity | 38.439 | RDKit |
