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1-Bromo-4-(2-Methylpropyl)Benzene
CAS: 2051-99-2 | C10H13Br
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
2051-99-2
Molecular Formula:
C10H13Br
Molecular Mass:
213.12 g/mol
Names and Synonyms:
1-Bromo-4-(2-Methylpropyl)Benzene
Benzene, 1-bromo-4-(2-methylpropyl)-
Benzene, 1-bromo-4-isobutyl-
1-Bromo-4-(2-methylpropyl)benzene
1-Bromo-4-isobutylbenzene
4-Isobutylbromobenzene
p-Isobutylbromobenzene
4-Bromoisobutylbenzene
4-Isobutylphenyl bromide
Identifiers:
SMILES:
CC(C)Cc1ccc(Br)cc1
InChI:
InChI=1S/C10H13Br/c1-8(2)7-9-3-5-10(11)6-4-9/h3-6,8H,7H2,1-2H3
Key Properties
Boiling Point
97-98 °C @ Press: 5 Torr
CAS Common Chemistry
Melting Point
-49.68 °C
CAS Common Chemistry
Density
1.26 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 | 213.12 g/mol | CAS Common Chemistry |
| 213.118 g/mol | RDKit | |
| 212.020062516 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.2609 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 97-98 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(C=C1)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13Br/c1-8(2)7-9-3-5-10(11)6-4-9/h3-6,8H,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BVBHVVRVSMBCPW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -49.68 °C | CAS Common Chemistry |
| Name | 1-Bromo-4-(2-methylpropyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.6476000000000024 | RDKit |
| Molar Refractivity | 52.68400000000003 | RDKit |
