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Molecule
Methallyl bromide
CAS: 1458-98-6 · C4H7Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1458-98-6
- Molecular Formula
- C4H7Br
- Molecular Mass
- 135.00 g/mol
Identifiers
CAS Registry Number
1458-98-6
SMILES
C=C(C)CBr
InChI Key
USEGQJLHQSTGHW-UHFFFAOYSA-N
InChI
InChI=1S/C4H7Br/c1-4(2)3-5/h1,3H2,2H3
Names and Synonyms
- Methallyl bromide Synonym
- Methallyl Bromide Synonym
- 1-Propene, 3-bromo-2-methyl- Synonym
- Propene, 3-bromo-2-methyl- Synonym
- 2-Methylallyl bromide Synonym
- β-Methylallyl bromide Synonym
- Methylallyl bromide Synonym
- 3-Bromo-2-methylpropene Synonym
- 2-(Bromomethyl)propene Synonym
- 3-Bromo-2-methyl-1-propene Synonym
- 2-Methyl-2-propenyl bromide Synonym
- 1-Bromo-2-methyl-2-propene Synonym
- 2-Methyl-3-bromo-1-propene Synonym
- β-Methallyl bromide Synonym
- 3-Bromo-2-methyl-1-propylene Synonym
- NSC 617310 Synonym
- 2-Methyl-3-bromopropene Synonym
- 3-Bromoisobutylene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.00 g/mol | CAS Common Chemistry |
| 135.004 g/mol | RDKit | |
| Density | 1.31 g/cm³ | CAS Common Chemistry |
| 1.31335 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | BrCC(=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7Br/c1-4(2)3-5/h1,3H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=USEGQJLHQSTGHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methallyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.9574 | RDKit |
| Molar Refractivity | 28.60799999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 133.973112324 g/mol | RDKit |
| Boiling Point | 94.2-95.2 °C @ 774 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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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MW = 135.00 g/mol; density = 1.310 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7Br.
