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Molecule
2-Bromo-4-Methoxy-5-(Phenylmethoxy)Benzoic Acid
CAS: 24958-42-7 · C15H13BrO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 24958-42-7
- Molecular Formula
- C15H13BrO4
- Molecular Mass
- 337.17 g/mol
Identifiers
CAS Registry Number
24958-42-7
SMILES
COc1cc(Br)c(C(=O)O)cc1OCc1ccccc1
InChI Key
FBTDEMXQQIWHKX-UHFFFAOYSA-N
InChI
InChI=1S/C15H13BrO4/c1-19-13-8-12(16)11(15(17)18)7-14(13)20-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,17,18)
Names and Synonyms
- 2-Bromo-4-Methoxy-5-(Phenylmethoxy)Benzoic Acid Systematic Name
- Benzoic acid, 2-bromo-4-methoxy-5-(phenylmethoxy)- Synonym
- Benzoic acid, 5-(benzyloxy)-2-bromo-4-methoxy- Synonym
- 2-Bromo-4-methoxy-5-(phenylmethoxy)benzoic acid Synonym
- 2-Bromo-5-benzyloxy-4-methoxybenzoic acid Synonym
- 5-(Benzyloxy)-2-bromo-4-methoxybenzoic acid Synonym
- 2-Bromo-4-methoxy-5-(benzyloxy)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 337.17 g/mol | CAS Common Chemistry |
| 337.16900000000004 g/mol | RDKit | |
| 337.169 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(OCC=2C=CC=CC2)C(OC)=CC1Br | CAS Common Chemistry |
| InChI | InChI=1S/C15H13BrO4/c1-19-13-8-12(16)11(15(17)18)7-14(13)20-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=FBTDEMXQQIWHKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185 °C | CAS Common Chemistry |
| Name | 2-Bromo-4-methoxy-5-(phenylmethoxy)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 3.7349000000000014 | RDKit |
| 3.7349 | RDKit | |
| Molar Refractivity | 78.42730000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 335.99972099600006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 337.17 g/mol. Edit any field — others recompute live.
