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1,1′-Oxybis[4-(Bromomethyl)Benzene]
CAS: 4542-75-0 | C14H12Br2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4542-75-0
Molecular Formula:
C14H12Br2O
Molecular Mass:
356.06 g/mol
Names and Synonyms:
1,1′-Oxybis[4-(Bromomethyl)Benzene]
Benzene, 1,1′-oxybis[4-(bromomethyl)-
Ether, bis(α-bromo-p-tolyl)
1,1′-Oxybis[4-(bromomethyl)benzene]
4,4′-Oxybis[1-(bromomethyl)benzene]
4,4′-Bis(bromomethyl) diphenyl ether
Bis[4-(bromomethyl)phenyl] ether
1-(Bromomethyl)-4-[4-(bromomethyl)phenoxy]benzene
Identifiers:
SMILES:
BrCc1ccc(Oc2ccc(CBr)cc2)cc1
InChI:
InChI=1S/C14H12Br2O/c15-9-11-1-5-13(6-2-11)17-14-7-3-12(10-16)4-8-14/h1-8H,9-10H2
Key Properties
Boiling Point
231-240 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
98 °C @ Solvent: Ligroine
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 | 356.06 g/mol | CAS Common Chemistry |
| 356.057 g/mol | RDKit | |
| 353.925489204 g/mol | RDKit | |
| Boiling Point | 231-240 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | BrCC1=CC=C(OC2=CC=C(C=C2)CBr)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12Br2O/c15-9-11-1-5-13(6-2-11)17-14-7-3-12(10-16)4-8-14/h1-8H,9-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QPSFOUFNVQVKKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 1,1′-Oxybis[4-(bromomethyl)benzene] | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 5.2687000000000035 | RDKit |
| Molar Refractivity | 78.22000000000003 | RDKit |
