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1-Bromo-4-(Hexyloxy)Benzene
CAS: 30752-19-3 | C12H17BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
30752-19-3
Molecular Formula:
C12H17BrO
Molecular Mass:
257.17 g/mol
Names and Synonyms:
1-Bromo-4-(Hexyloxy)Benzene
Benzene, 1-bromo-4-(hexyloxy)-
Ether, p-bromophenyl hexyl
1-Bromo-4-(hexyloxy)benzene
p-(Hexyloxy)bromobenzene
p-Bromophenyl hexyl ether
4-Hexyloxybromobenzene
4-Hexyloxybenzene bromide
1-Bromo-4-hexoxybenzene
1-Bromo-4-n-hexyloxybenzene
1-(4-Bromophenoxy)hexane
Identifiers:
SMILES:
CCCCCCOc1ccc(Br)cc1
InChI:
InChI=1S/C12H17BrO/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9H,2-5,10H2,1H3
Key Properties
Boiling Point
140-143 °C @ Press: 5 Torr
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 | 257.17 g/mol | CAS Common Chemistry |
| 257.171 g/mol | RDKit | |
| 256.046277264 g/mol | RDKit | |
| Boiling Point | 140-143 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(OCCCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H17BrO/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9H,2-5,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GKLMJONYGGTHHM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-4-(hexyloxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 4.4082000000000034 | RDKit |
| Molar Refractivity | 63.77900000000004 | RDKit |
