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Molecule
1,1′-Oxybis[4-(Bromomethyl)Benzene]
CAS: 4542-75-0 · C14H12Br2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4542-75-0
- Molecular Formula
- C14H12Br2O
- Molecular Mass
- 356.06 g/mol
Identifiers
CAS Registry Number
4542-75-0
SMILES
BrCc1ccc(Oc2ccc(CBr)cc2)cc1
InChI Key
QPSFOUFNVQVKKJ-UHFFFAOYSA-N
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
Names and Synonyms
- 1,1′-Oxybis[4-(Bromomethyl)Benzene] Systematic Name
- Benzene, 1,1′-oxybis[4-(bromomethyl)- Synonym
- Ether, bis(α-bromo-p-tolyl) Synonym
- 1,1′-Oxybis[4-(bromomethyl)benzene] Synonym
- 4,4′-Oxybis[1-(bromomethyl)benzene] Synonym
- 4,4′-Bis(bromomethyl) diphenyl ether Synonym
- Bis[4-(bromomethyl)phenyl] ether Synonym
- 1-(Bromomethyl)-4-[4-(bromomethyl)phenoxy]benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 356.06 g/mol | CAS Common Chemistry |
| 356.057 g/mol | RDKit | |
| 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 |
| 5.2687 | RDKit | |
| Molar Refractivity | 78.22000000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 353.925489204 g/mol | RDKit |
| Boiling Point | 231-240 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 356.06 g/mol. Edit any field — others recompute live.
