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Molecule
4-Bromomethyl-7-Methoxycoumarin
CAS: 35231-44-8 · C11H9BrO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35231-44-8
- Molecular Formula
- C11H9BrO3
- Molecular Mass
- 269.09 g/mol
Identifiers
CAS Registry Number
35231-44-8
SMILES
COc1ccc2c(CBr)cc(=O)oc2c1
InChI Key
CTENSLORRMFPDH-UHFFFAOYSA-N
InChI
InChI=1S/C11H9BrO3/c1-14-8-2-3-9-7(6-12)4-11(13)15-10(9)5-8/h2-5H,6H2,1H3
Names and Synonyms
- 4-Bromomethyl-7-Methoxycoumarin Synonym
- 2H-1-Benzopyran-2-one, 4-(bromomethyl)-7-methoxy- Synonym
- 4-(Bromomethyl)-7-methoxy-2H-1-benzopyran-2-one Synonym
- 4-Bromomethyl-7-methoxy-2-oxo-2H-benzopyran Synonym
- 4-Bromomethyl-7-methoxycoumarin Synonym
- 7-Methoxy-4-(bromomethyl)coumarin Synonym
- 4-(Bromomethyl)-7-methoxy-2H-chromen-2-one Synonym
- 4-(Bromomethyl)-7-methoxy-2H-chromene-2-one Synonym
- 4-(Bromomethyl)-7-methoxychromen-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.09 g/mol | CAS Common Chemistry |
| 269.094 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=C(OC)C=CC2C(=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C11H9BrO3/c1-14-8-2-3-9-7(6-12)4-11(13)15-10(9)5-8/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CTENSLORRMFPDH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 204 °C | CAS Common Chemistry |
| Name | 4-Bromomethyl-7-methoxycoumarin | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.44 Ų | RDKit |
| 35.53 Ų | chempirical lib | |
| LogP | 2.6965000000000012 | RDKit |
| 2.6965 | RDKit | |
| Molar Refractivity | 61.66700000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 267.97350624800004 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.
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MW = 269.09 g/mol. Edit any field — others recompute live.
