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Tert-Butyl Bromide
CAS: 507-19-7 | C4H9Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 507-19-7
- Molecular Formula
- C4H9Br
- Molecular Mass
- 137.02 g/mol
Identifiers
CAS Registry Number
507-19-7
SMILES
CC(C)(C)Br
InChI Key
RKSOPLXZQNSWAS-UHFFFAOYSA-N
InChI
InChI=1S/C4H9Br/c1-4(2,3)5/h1-3H3
Names and Synonyms
- Tert-Butyl Bromide Synonym
- Propane, 2-bromo-2-methyl- Synonym
- 2-Bromo-2-methylpropane Synonym
- 2-Bromoisobutane Synonym
- tert-Butyl bromide Synonym
- Trimethylbromomethane Synonym
- Bromotrimethylmethane Synonym
- 2-Methyl-2-bromopropane Synonym
- 1,1-Dimethylethyl bromide Synonym
- NSC 8418 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.02 g/mol | CAS Common Chemistry |
| 137.01999999999998 g/mol | RDKit | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.2125 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tert-Butyl_bromide | CAS Common Chemistry |
| Canonical SMILES | BrC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H9Br/c1-4(2,3)5/h1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RKSOPLXZQNSWAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -16.2 °C | CAS Common Chemistry |
| Name | tert-Butyl bromide | 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 | 2.1798 | RDKit |
| Molar Refractivity | 28.67999999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 135.988762388 g/mol | RDKit |
| Boiling Point | 73.3 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Related
Related molecules
Other compounds with formula C4H9Br.
