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1-Bromo-3-Methylbutane
CAS: 107-82-4 | C5H11Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-82-4
Molecular Formula:
C5H11Br
Molecular Mass:
151.05 g/mol
Names and Synonyms:
1-Bromo-3-Methylbutane
Butane, 1-bromo-3-methyl-
1-Bromo-3-methylbutane
4-Bromo-2-methylbutane
Isopentyl bromide
Isoamyl bromide
3-Methylbutyl bromide
3-Methyl-1-bromobutane
Isobutylmethyl bromide
NSC 9240
Identifiers:
SMILES:
CC(C)CCBr
InChI:
InChI=1S/C5H11Br/c1-5(2)3-4-6/h5H,3-4H2,1-2H3
Key Properties
Boiling Point
120.4 °C
CAS Common Chemistry
Melting Point
-112 °C
CAS Common Chemistry
Density
1.14 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 | 151.05 g/mol | CAS Common Chemistry |
| 151.047 g/mol | RDKit | |
| 150.004412452 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.13653 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Boiling Point | 120.4 °C | CAS Common Chemistry |
| Canonical SMILES | BrCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H11Br/c1-5(2)3-4-6/h5H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YXZFFTJAHVMMLF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -112 °C | CAS Common Chemistry |
| Name | 1-Bromo-3-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 |
| Molar Refractivity | 33.24899999999999 | RDKit |
