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1-Bromo-2-Phenylpropane
CAS: 1459-00-3 | C9H11Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1459-00-3
Molecular Formula:
C9H11Br
Molecular Mass:
199.09 g/mol
Names and Synonyms:
1-Bromo-2-Phenylpropane
Benzene, (2-bromo-1-methylethyl)-
Cumene, β-bromo-
(2-Bromo-1-methylethyl)benzene
1-Bromo-2-phenylpropane
2-Phenylpropyl bromide
β-Bromoisopropylbenzene
2-Methyl-2-phenylethyl bromide
NSC 43688
(1-Bromopropan-2-yl)benzene
1-Bromopropan-2-ylbenzene
Identifiers:
SMILES:
CC(CBr)c1ccccc1
InChI:
InChI=1S/C9H11Br/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
Key Properties
Boiling Point
188.5 °C
CAS Common Chemistry
Melting Point
-59.3 °C
CAS Common Chemistry
Density
1.37 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.09 g/mol | CAS Common Chemistry |
| 199.091 g/mol | RDKit | |
| 198.004412452 g/mol | RDKit | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.373 g/cm3 @ Temp: 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 |
| Molar Refractivity | 48.65100000000003 | RDKit |
