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Molecule
3-Acetyl-2(3H)-Benzoxazolone
CAS: 24963-28-8 · C9H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24963-28-8
- Molecular Formula
- C9H7NO3
- Molecular Mass
- 177.16 g/mol
Identifiers
CAS Registry Number
24963-28-8
SMILES
CC(=O)n1c(=O)oc2ccccc21
InChI Key
KIIQPJPWSJBTGN-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO3/c1-6(11)10-7-4-2-3-5-8(7)13-9(10)12/h2-5H,1H3
Names and Synonyms
- 3-Acetyl-2(3H)-Benzoxazolone Systematic Name
- 2(3H)-Benzoxazolone, 3-acetyl- Synonym
- 2-Benzoxazolinone, 3-acetyl- Synonym
- 3-Acetyl-2(3H)-benzoxazolone Synonym
- 3-Acetyl-2-benzoxazolinone Synonym
- 3-Acetyl-3H-benzooxazol-2-one Synonym
- 3-Acetyl-1,3-benzoxazol-2-one Synonym
- 3-Acetylbenzo[d]oxazol-2(3H)-one Synonym
- 3-Acetyl-2,3-dihydro-1,3-benzoxazol-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.16 g/mol | CAS Common Chemistry |
| 177.159 g/mol | RDKit | |
| 178.167 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC=2C=CC=CC2N1C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO3/c1-6(11)10-7-4-2-3-5-8(7)13-9(10)12/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KIIQPJPWSJBTGN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95 °C | CAS Common Chemistry |
| Name | 3-Acetyl-2(3H)-benzoxazolone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.21 Ų | RDKit |
| 55.37 Ų | chempirical lib | |
| LogP | 1.2546 | RDKit |
| Molar Refractivity | 46.77450000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 177.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 177.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO3.
