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(3-Bromopropoxy)Benzene
CAS: 588-63-6 | C9H11BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
588-63-6
Molecular Formula:
C9H11BrO
Molecular Mass:
215.09 g/mol
Names and Synonyms:
(3-Bromopropoxy)Benzene
Benzene, (3-bromopropoxy)-
Ether, 3-bromopropyl phenyl
(3-Bromopropoxy)benzene
γ-Phenoxypropyl bromide
3-Phenoxypropyl bromide
3-Bromopropyl phenyl ether
1-Bromo-3-phenoxypropane
3-Bromo-1-phenoxypropane
3-Phenoxy-1-bromopropane
NSC 2641
Identifiers:
SMILES:
BrCCCOc1ccccc1
InChI:
InChI=1S/C9H11BrO/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
Key Properties
Boiling Point
136-142 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
10.7 °C
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 | 215.09 g/mol | CAS Common Chemistry |
| 215.09000000000003 g/mol | RDKit | |
| 213.999327072 g/mol | RDKit | |
| Boiling Point | 136-142 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | BrCCCOC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11BrO/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NIDWUZTTXGJFNN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 10.7 °C | CAS Common Chemistry |
| Name | (3-Bromopropoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.8504000000000005 | RDKit |
| Molar Refractivity | 50.34800000000003 | RDKit |
