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Molecule
1-Bromo-2-Methylbutane
CAS: 10422-35-2 · C5H11Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10422-35-2
- Molecular Formula
- C5H11Br
- Molecular Mass
- 151.05 g/mol
Identifiers
CAS Registry Number
10422-35-2
SMILES
CCC(C)CBr
InChI Key
XKVLZBNEPALHIO-UHFFFAOYSA-N
InChI
InChI=1S/C5H11Br/c1-3-5(2)4-6/h5H,3-4H2,1-2H3
Names and Synonyms
- 1-Bromo-2-Methylbutane Systematic Name
- Butane, 1-bromo-2-methyl- Synonym
- Butane, 1-bromo-2-methyl-, DL- Synonym
- Butane, 1-bromo-2-methyl-, (±)- Synonym
- 1-Bromo-2-methylbutane Synonym
- dl-1-Bromo-2-methylbutane Synonym
- 2-Methylbutyl bromide Synonym
- 1-Bromoisopentane Synonym
- 2-Methylbutan-1-yl bromide Synonym
- (±)-2-Methylbutyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.05 g/mol | CAS Common Chemistry |
| 151.047 g/mol | RDKit | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.2234 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 118-120 °C | CAS Common Chemistry |
| Canonical SMILES | BrCC(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H11Br/c1-3-5(2)4-6/h5H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XKVLZBNEPALHIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-2-methylbutane | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.4274000000000004 | RDKit |
| 2.4274 | RDKit | |
| Molar Refractivity | 33.24899999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 150.004412452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 151.05 g/mol; density = 1.220 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11Br.
