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Molecule
Coixol
CAS: 532-91-2 · C8H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 532-91-2
- Molecular Formula
- C8H7NO3
- Molecular Mass
- 165.15 g/mol
Identifiers
CAS Registry Number
532-91-2
SMILES
COc1ccc2nc(O)oc2c1
InChI Key
MKMCJLMBVKHUMS-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO3/c1-11-5-2-3-6-7(4-5)12-8(10)9-6/h2-4H,1H3,(H,9,10)
Names and Synonyms
- Coixol Synonym
- 2(3H)-Benzoxazolone, 6-methoxy- Synonym
- 2-Benzoxazolinone, 6-methoxy- Synonym
- 6-Methoxy-2(3H)-benzoxazolone Synonym
- Coixol Synonym
- 6-Methoxy-2-benzoxazolinone Synonym
- 6-Methoxybenzoxazolinone Synonym
- MBOA Synonym
- 6-MBOA Synonym
- 6-Methoxy-3H-benzoxazol-2-one Synonym
- 6-Methoxybenzoxazolin-2(3H)-one Synonym
- 6-Methoxybenzo[d]oxazol-2(3H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.15 g/mol | CAS Common Chemistry |
| 165.148 g/mol | RDKit | |
| 166.156 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC2=CC(OC)=CC=C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO3/c1-11-5-2-3-6-7(4-5)12-8(10)9-6/h2-4H,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=MKMCJLMBVKHUMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151.5-152.5 °C | CAS Common Chemistry |
| Name | Coixol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.49 Ų | RDKit |
| 51.05 Ų | chempirical lib | |
| LogP | 1.5419999999999998 | RDKit |
| 1.542 | RDKit | |
| Molar Refractivity | 42.225800000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 165.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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40
20
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.
External Resources
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MW = 165.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO3.
