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(4-Bromobutoxy)Benzene
CAS: 1200-03-9 | C10H13BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1200-03-9
Molecular Formula:
C10H13BrO
Molecular Mass:
229.12 g/mol
Names and Synonyms:
(4-Bromobutoxy)Benzene
Benzene, (4-bromobutoxy)-
Ether, 4-bromobutyl phenyl
(4-Bromobutoxy)benzene
1-Bromo-4-phenoxybutane
4-Bromobutyl phenyl ether
4-Phenoxybutyl bromide
1-Phenoxy-4-bromobutane
4-Phenoxy-1-bromobutane
4-Bromo-1-phenoxybutane
NSC 17155
Identifiers:
SMILES:
BrCCCCOc1ccccc1
InChI:
InChI=1S/C10H13BrO/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
Key Properties
Boiling Point
156 °C @ Press: 18 Torr
CAS Common Chemistry
Melting Point
41 °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 | 229.12 g/mol | CAS Common Chemistry |
| 229.11700000000002 g/mol | RDKit | |
| 228.014977136 g/mol | RDKit | |
| Boiling Point | 156 °C @ Press: 18 Torr | CAS Common Chemistry |
| Canonical SMILES | BrCCCCOC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13BrO/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QBLISOIWPZSVIK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41 °C | CAS Common Chemistry |
| Name | (4-Bromobutoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.2405000000000017 | RDKit |
| Molar Refractivity | 54.96500000000003 | RDKit |
