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Molecule
Benzyl 3-Bromopropyl Ether
CAS: 54314-84-0 · C10H13BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54314-84-0
- Molecular Formula
- C10H13BrO
- Molecular Mass
- 229.12 g/mol
Identifiers
CAS Registry Number
54314-84-0
SMILES
BrCCCOCc1ccccc1
InChI Key
PSUXTZLDBVEZTD-UHFFFAOYSA-N
InChI
InChI=1S/C10H13BrO/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
Names and Synonyms
- Benzyl 3-Bromopropyl Ether Common Name
- 3-(Benzyloxy)-1-bromopropane Synonym
- Benzene, [(3-bromopropoxy)methyl]- Synonym
- Ether, benzyl 3-bromopropyl Synonym
- [(3-Bromopropoxy)methyl]benzene Synonym
- Benzyl 3-bromopropyl ether Synonym
- 3-Benzyloxypropyl bromide Synonym
- 3-Bromopropyl benzyl ether Synonym
- 1-Benzyloxy-3-bromopropane Synonym
- 3-Bromo-1-benzyloxypropane Synonym
- 3-Bromopropanol benzylic ether Synonym
- 3-Bromopropyl phenylmethyl ether Synonym
- [(3-Bromopropyloxy)methyl]benzene Synonym
- 1-Bromo-3-(benzyloxy)propane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.12 g/mol | CAS Common Chemistry |
| 229.11700000000002 g/mol | RDKit | |
| 229.117 g/mol | RDKit | |
| Canonical SMILES | BrCCCOCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13BrO/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PSUXTZLDBVEZTD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzyl 3-bromopropyl ether | 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 | 2.9882000000000017 | RDKit |
| 2.9882 | RDKit | |
| Molar Refractivity | 54.509000000000036 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 228.014977136 g/mol | RDKit |
| Boiling Point | 130-132 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 229.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13BrO.
