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Molecule
2-Bromo-1-[4-(Phenylmethoxy)Phenyl]-1-Propanone
CAS: 35081-45-9 · C16H15BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 35081-45-9
- Molecular Formula
- C16H15BrO2
- Molecular Mass
- 319.20 g/mol
Identifiers
CAS Registry Number
35081-45-9
SMILES
CC(Br)C(=O)c1ccc(OCc2ccccc2)cc1
InChI Key
LSQLSCUJBXFBRB-UHFFFAOYSA-N
InChI
InChI=1S/C16H15BrO2/c1-12(17)16(18)14-7-9-15(10-8-14)19-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3
Names and Synonyms
- 2-Bromo-1-[4-(Phenylmethoxy)Phenyl]-1-Propanone Synonym
- 1-Propanone, 2-bromo-1-[4-(phenylmethoxy)phenyl]- Synonym
- Propiophenone, 4′-(benzyloxy)-2-bromo- Synonym
- 2-Bromo-1-[4-(phenylmethoxy)phenyl]-1-propanone Synonym
- p-Benzyloxy-α-bromopropiophenone Synonym
- 4′-(Benzyloxy)-2-bromopropiophenone Synonym
- 2-Bromo-1-(4-benzyloxyphenyl)-1-propanone Synonym
- NSC 321048 Synonym
- 1-(4-Benzyloxyphenyl)-2-bromopropan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 319.20 g/mol | CAS Common Chemistry |
| 319.198 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(OCC=2C=CC=CC2)C=C1)C(Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H15BrO2/c1-12(17)16(18)14-7-9-15(10-8-14)19-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LSQLSCUJBXFBRB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78-80 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 2-Bromo-1-[4-(phenylmethoxy)phenyl]-1-propanone | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.231700000000003 | RDKit |
| 4.2317 | RDKit | |
| Molar Refractivity | 79.93550000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 318.02554182 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 319.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H15BrO2.
