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Molecule
4-[(4-Bromophenyl)Methoxy]Benzaldehyde
CAS: 149833-95-4 · C14H11BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 149833-95-4
- Molecular Formula
- C14H11BrO2
- Molecular Mass
- 291.14 g/mol
Identifiers
CAS Registry Number
149833-95-4
SMILES
O=Cc1ccc(OCc2ccc(Br)cc2)cc1
InChI Key
HGCGRPJQAXHMMI-UHFFFAOYSA-N
InChI
InChI=1S/C14H11BrO2/c15-13-5-1-12(2-6-13)10-17-14-7-3-11(9-16)4-8-14/h1-9H,10H2
Names and Synonyms
- 4-[(4-Bromophenyl)Methoxy]Benzaldehyde Systematic Name
- Benzaldehyde, 4-[(4-bromophenyl)methoxy]- Synonym
- 4-[(4-Bromophenyl)methoxy]benzaldehyde Synonym
- 4-(4-Bromobenzyloxy)benzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.14 g/mol | CAS Common Chemistry |
| 291.144 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(OCC2=CC=C(Br)C=C2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H11BrO2/c15-13-5-1-12(2-6-13)10-17-14-7-3-11(9-16)4-8-14/h1-9H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HGCGRPJQAXHMMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[(4-Bromophenyl)methoxy]benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.840600000000003 | RDKit |
| 3.8406 | RDKit | |
| Molar Refractivity | 70.30350000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 289.994241692 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
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MW = 291.14 g/mol. Edit any field — others recompute live.
