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1-Bromo-3-Phenylpropane
CAS: 637-59-2 | C9H11Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
637-59-2
Molecular Formula:
C9H11Br
Molecular Mass:
199.09 g/mol
Names and Synonyms:
1-Bromo-3-Phenylpropane
Benzene, (3-bromopropyl)-
(3-Bromopropyl)benzene
(γ-Bromopropyl)benzene
1-Bromo-3-phenylpropane
3-Phenylpropyl bromide
3-Bromo-1-phenylpropane
1-Phenyl-3-bromopropane
3-Phenyl-1-bromopropane
NSC 133438
Identifiers:
SMILES:
BrCCCc1ccccc1
InChI:
InChI=1S/C9H11Br/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
Key Properties
Boiling Point
219.5 °C
CAS Common Chemistry
Melting Point
95.7-96.8 °C
CAS Common Chemistry
Density
1.31 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 |
| 199.09100000000004 g/mol | RDKit | |
| 198.004412452 g/mol | RDKit | |
| Density | 1.31 g/cm³ | CAS Common Chemistry |
| 1.3106 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 219.5 °C | CAS Common Chemistry |
| Canonical SMILES | BrCCCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11Br/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XMZQWZJMTBCUFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95.7-96.8 °C | CAS Common Chemistry |
| Name | 1-Bromo-3-phenylpropane | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.014100000000001 | RDKit |
| Molar Refractivity | 48.55700000000003 | RDKit |
