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Molecule
1-Bromo-4-Isopropylbenzene
CAS: 586-61-8 · C9H11Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 586-61-8
- Molecular Formula
- C9H11Br
- Molecular Mass
- 199.09 g/mol
Identifiers
CAS Registry Number
586-61-8
SMILES
CC(C)c1ccc(Br)cc1
InChI Key
MOZHUOIQYVYEPN-UHFFFAOYSA-N
InChI
InChI=1S/C9H11Br/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,1-2H3
Names and Synonyms
- 1-Bromo-4-Isopropylbenzene Systematic Name
- Benzene, 1-bromo-4-(1-methylethyl)- Synonym
- Cumene, p-bromo- Synonym
- 1-Bromo-4-(1-methylethyl)benzene Synonym
- p-Bromocumene Synonym
- 4-Bromocumene Synonym
- 4-Isopropylbromobenzene Synonym
- 1-Bromo-4-isopropylbenzene Synonym
- 2-(4-Bromophenyl)propane Synonym
- 2-(p-Bromophenyl)propane Synonym
- 4-Bromoisopropylbenzene Synonym
- p-Isopropylbromobenzene Synonym
- 4-Isopropylphenyl bromide Synonym
- p-Isopropylphenyl bromide Synonym
- NSC 97223 Synonym
- p-Bromoisopropylbenzene Synonym
- 4-Bromo-1-isopropylbenzene Synonym
- 1-Bromo-4-(propan-2-yl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.09 g/mol | CAS Common Chemistry |
| 199.09099999999998 g/mol | RDKit | |
| 199.091 g/mol | RDKit | |
| Density | 1.31 g/cm³ | CAS Common Chemistry |
| 1.3145 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 218.7 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(C=C1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11Br/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MOZHUOIQYVYEPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -22.5 °C | CAS Common Chemistry |
| Name | 1-Bromo-4-isopropylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.5725000000000025 | RDKit |
| 3.5725 | RDKit | |
| Molar Refractivity | 48.23100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 198.004412452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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 = 199.09 g/mol; density = 1.310 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11Br.
