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Molecule
1-Bromo-2-(1-Methylethyl)Benzene
CAS: 7073-94-1 · C9H11Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7073-94-1
- Molecular Formula
- C9H11Br
- Molecular Mass
- 199.09 g/mol
Identifiers
CAS Registry Number
7073-94-1
SMILES
CC(C)c1ccccc1Br
InChI Key
LECYCYNAEJDSIL-UHFFFAOYSA-N
InChI
InChI=1S/C9H11Br/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,1-2H3
Names and Synonyms
- 1-Bromo-2-(1-Methylethyl)Benzene Systematic Name
- Benzene, 1-bromo-2-(1-methylethyl)- Synonym
- Cumene, o-bromo- Synonym
- 1-Bromo-2-(1-methylethyl)benzene Synonym
- 1-Bromo-2-isopropylbenzene Synonym
- 2-Isopropylbromobenzene Synonym
- o-Bromocumene Synonym
- o-Isopropylphenyl bromide Synonym
- 2-Bromoisopropylbenzene Synonym
- o-Isopropylbromobenzene Synonym
- o-Bromoisopropylbenzene Synonym
- 2-Isopropylphenyl bromide Synonym
- 2-Bromocumene Synonym
- 2-Isopropyl-1-bromobenzene Synonym
- 1-Bromo-2-propan-2-ylbenzene Synonym
- 1-Bromo-2-(propan-2-yl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.09 g/mol | CAS Common Chemistry |
| 199.09099999999995 g/mol | RDKit | |
| 199.091 g/mol | RDKit | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.3035 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | BrC=1C=CC=CC1C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11Br/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LECYCYNAEJDSIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -58.90 °C | CAS Common Chemistry |
| Name | 1-Bromo-2-(1-methylethyl)benzene | 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 |
| Boiling Point | 90 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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Quick conversion
MW = 199.09 g/mol; density = 1.300 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11Br.
