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Molecule
1-Bromo-2-Phenylpropane
CAS: 1459-00-3 · C9H11Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1459-00-3
- Molecular Formula
- C9H11Br
- Molecular Mass
- 199.09 g/mol
Identifiers
CAS Registry Number
1459-00-3
SMILES
CC(CBr)c1ccccc1
InChI Key
XJWVCWQKZQENDS-UHFFFAOYSA-N
InChI
InChI=1S/C9H11Br/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
Names and Synonyms
- 1-Bromo-2-Phenylpropane Systematic Name
- Benzene, (2-bromo-1-methylethyl)- Synonym
- Cumene, β-bromo- Synonym
- (2-Bromo-1-methylethyl)benzene Synonym
- 1-Bromo-2-phenylpropane Synonym
- 2-Phenylpropyl bromide Synonym
- β-Bromoisopropylbenzene Synonym
- 2-Methyl-2-phenylethyl bromide Synonym
- NSC 43688 Synonym
- (1-Bromopropan-2-yl)benzene Synonym
- 1-Bromopropan-2-ylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.09 g/mol | CAS Common Chemistry |
| 199.091 g/mol | RDKit | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.373 g/cm3 @ 14 °C | CAS Common Chemistry | |
| Boiling Point | 188.5 °C | CAS Common Chemistry |
| Canonical SMILES | BrCC(C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11Br/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XJWVCWQKZQENDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -59.3 °C | CAS Common Chemistry |
| Name | 1-Bromo-2-phenylpropane | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.1850000000000014 | RDKit |
| 3.185 | RDKit | |
| 3.2 | chempirical lib | |
| Molar Refractivity | 48.65100000000003 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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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 |
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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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MW = 199.09 g/mol; density = 1.370 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11Br.
