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Molecule
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
Identifiers
CAS Registry Number
2051-99-2
SMILES
CC(C)Cc1ccc(Br)cc1
InChI Key
BVBHVVRVSMBCPW-UHFFFAOYSA-N
InChI
InChI=1S/C10H13Br/c1-8(2)7-9-3-5-10(11)6-4-9/h3-6,8H,7H2,1-2H3
Names and Synonyms
- 1-Bromo-4-(2-Methylpropyl)Benzene Synonym
- Benzene, 1-bromo-4-(2-methylpropyl)- Synonym
- Benzene, 1-bromo-4-isobutyl- Synonym
- 1-Bromo-4-(2-methylpropyl)benzene Synonym
- 1-Bromo-4-isobutylbenzene Synonym
- 4-Isobutylbromobenzene Synonym
- p-Isobutylbromobenzene Synonym
- 4-Bromoisobutylbenzene Synonym
- 4-Isobutylphenyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.12 g/mol | CAS Common Chemistry |
| 213.118 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.2609 g/cm3 @ 20 °C | 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 |
| 3.6476 | RDKit | |
| 3.59 | chempirical lib | |
| Molar Refractivity | 52.68400000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 212.020062516 g/mol | RDKit |
| Boiling Point | 97-98 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| 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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Quick conversion
MW = 213.12 g/mol; density = 1.260 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13Br.
