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Molecule
3-Methylbenzo[D]Oxazol-2(3H)-One
CAS: 21892-80-8 · C8H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21892-80-8
- Molecular Formula
- C8H7NO2
- Molecular Mass
- 149.15 g/mol
Identifiers
CAS Registry Number
21892-80-8
SMILES
Cn1c(=O)oc2ccccc21
InChI Key
QRMRRLXXFHXMBC-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO2/c1-9-6-4-2-3-5-7(6)11-8(9)10/h2-5H,1H3
Names and Synonyms
- 3-Methylbenzo[D]Oxazol-2(3H)-One Synonym
- 2(3H)-Benzoxazolone, 3-methyl- Synonym
- 2-Benzoxazolinone, 3-methyl- Synonym
- 3-Methyl-2(3H)-benzoxazolone Synonym
- N-Methyl-2-benzoxazolinone Synonym
- N-Methylbenzoxazolone Synonym
- 3-Methylbenzoxazolone Synonym
- 3-Methyl-2-benzoxazolinone Synonym
- 3-Methyl-3H-benzoxazol-2-one Synonym
- 3-Methylbenzo[d]oxazol-2(3H)-one Synonym
- 3-Methyl-1,2-dihydrobenzoxazol-2-one Synonym
- 3-Methyl-2,3-dihydro-1,3-benzoxazol-2-one Synonym
- 3-Methyl-3H-benzooxazol-2-one Synonym
- 3-Methyl-1,3-benzoxazol-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.15 g/mol | CAS Common Chemistry |
| 149.14899999999997 g/mol | RDKit | |
| 149.149 g/mol | RDKit | |
| 150.157 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC=2C=CC=CC2N1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO2/c1-9-6-4-2-3-5-7(6)11-8(9)10/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QRMRRLXXFHXMBC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83 °C | CAS Common Chemistry |
| Name | 3-Methylbenzo[d]oxazol-2(3H)-one | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.14 Ų | RDKit |
| 38.3 Ų | chempirical lib | |
| LogP | 1.1315 | RDKit |
| Molar Refractivity | 41.45500000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 149.047678464 g/mol | RDKit |
| Boiling Point | 110-112 °C @ 1 Torr | CAS Common Chemistry |
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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| 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 = 149.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO2.
