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Molecule
2-Bromo-1-Phenylpropane
CAS: 2114-39-8 · C9H11Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2114-39-8
- Molecular Formula
- C9H11Br
- Molecular Mass
- 199.09 g/mol
Identifiers
CAS Registry Number
2114-39-8
SMILES
CC(Br)Cc1ccccc1
InChI Key
NVYOCAOZCSNIHR-UHFFFAOYSA-N
InChI
InChI=1S/C9H11Br/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
Names and Synonyms
- 2-Bromo-1-Phenylpropane Synonym
- Benzene, (2-bromopropyl)- Synonym
- (2-Bromopropyl)benzene Synonym
- 1-Phenyl-2-bromopropane Synonym
- 2-Bromo-1-phenylpropane Synonym
- 1-Bromo-1-methyl-2-phenylethane Synonym
- (±)-2-Bromo-1-phenylpropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.09 g/mol | CAS Common Chemistry |
| 199.09100000000004 g/mol | RDKit | |
| 199.091 g/mol | RDKit | |
| Canonical SMILES | BrC(C)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11Br/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NVYOCAOZCSNIHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-1-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 | 3.012500000000001 | RDKit |
| 3.0125 | RDKit | |
| 3.2 | chempirical lib | |
| Molar Refractivity | 48.53500000000003 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 | 92-93 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 199.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11Br.
