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Coixol
CAS: 532-91-2 | C8H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
532-91-2
Molecular Formula:
C8H7NO3
Molecular Mass:
165.15 g/mol
Names and Synonyms:
Coixol
2(3H)-Benzoxazolone, 6-methoxy-
2-Benzoxazolinone, 6-methoxy-
6-Methoxy-2(3H)-benzoxazolone
Coixol
6-Methoxy-2-benzoxazolinone
6-Methoxybenzoxazolinone
MBOA
6-MBOA
6-Methoxy-3H-benzoxazol-2-one
6-Methoxybenzoxazolin-2(3H)-one
6-Methoxybenzo[d]oxazol-2(3H)-one
Identifiers:
SMILES:
COc1ccc2nc(O)oc2c1
InChI:
InChI=1S/C8H7NO3/c1-11-5-2-3-6-7(4-5)12-8(10)9-6/h2-4H,1H3,(H,9,10)
Key Properties
Melting Point
151.5-152.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.15 g/mol | CAS Common Chemistry |
| 165.148 g/mol | RDKit | |
| 165.042593084 g/mol | RDKit | |
| 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 |
| LogP | 1.5419999999999998 | RDKit |
| Molar Refractivity | 42.225800000000014 | RDKit |
