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Methallyl Bromide
CAS: 1458-98-6 | C4H7Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1458-98-6
Molecular Formula:
C4H7Br
Molecular Mass:
135.00 g/mol
Names and Synonyms:
Methallyl Bromide
1-Propene, 3-bromo-2-methyl-
Propene, 3-bromo-2-methyl-
Methallyl bromide
2-Methylallyl bromide
β-Methylallyl bromide
Methylallyl bromide
3-Bromo-2-methylpropene
2-(Bromomethyl)propene
3-Bromo-2-methyl-1-propene
2-Methyl-2-propenyl bromide
1-Bromo-2-methyl-2-propene
2-Methyl-3-bromo-1-propene
β-Methallyl bromide
3-Bromo-2-methyl-1-propylene
NSC 617310
2-Methyl-3-bromopropene
3-Bromoisobutylene
Identifiers:
SMILES:
C=C(C)CBr
InChI:
InChI=1S/C4H7Br/c1-4(2)3-5/h1,3H2,2H3
Key Properties
Boiling Point
94.2-95.2 °C @ Press: 774 Torr
CAS Common Chemistry
Density
1.31 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 | 135.00 g/mol | CAS Common Chemistry |
| 135.004 g/mol | RDKit | |
| 133.973112324 g/mol | RDKit | |
| Density | 1.31 g/cm³ | CAS Common Chemistry |
| 1.31335 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 94.2-95.2 °C @ Press: 774 Torr | 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 | RDKit |
