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Molecule
3-Benzyloxybenzyl Bromide
CAS: 1700-31-8 · C14H13BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1700-31-8
- Molecular Formula
- C14H13BrO
- Molecular Mass
- 277.16 g/mol
Identifiers
CAS Registry Number
1700-31-8
SMILES
BrCc1cccc(OCc2ccccc2)c1
InChI Key
ITJWNXBZSFIJTP-UHFFFAOYSA-N
InChI
InChI=1S/C14H13BrO/c15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12/h1-9H,10-11H2
Names and Synonyms
- 3-Benzyloxybenzyl Bromide Systematic Name
- Benzene, 1-(bromomethyl)-3-(phenylmethoxy)- Synonym
- Ether, benzyl α-bromo-m-tolyl Synonym
- 1-(Bromomethyl)-3-(phenylmethoxy)benzene Synonym
- 3-Benzyloxybenzyl bromide Synonym
- 1-Benzyloxy-3-bromomethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.16 g/mol | CAS Common Chemistry |
| 277.161 g/mol | RDKit | |
| Canonical SMILES | BrCC=1C=CC=C(OCC=2C=CC=CC2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H13BrO/c15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12/h1-9H,10-11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ITJWNXBZSFIJTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54-55 °C | CAS Common Chemistry |
| Name | 3-Benzyloxybenzyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 4.1605000000000025 | RDKit |
| 4.1605 | RDKit | |
| Molar Refractivity | 69.84700000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 276.014977136 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 277.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H13BrO.
