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Molecule
Isoxepac
CAS: 55453-87-7 · C16H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 55453-87-7
- Molecular Formula
- C16H12O4
- Molecular Mass
- 268.27 g/mol
Identifiers
CAS Registry Number
55453-87-7
SMILES
O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2
InChI Key
QFGMXJOBTNZHEL-UHFFFAOYSA-N
InChI
InChI=1S/C16H12O4/c17-15(18)8-10-5-6-14-13(7-10)16(19)12-4-2-1-3-11(12)9-20-14/h1-7H,8-9H2,(H,17,18)
Names and Synonyms
- Isoxepac Common Name
- Dibenz[b,e]oxepin-2-acetic acid, 6,11-dihydro-11-oxo- Synonym
- 6,11-Dihydro-11-oxodibenz[b,e]oxepin-2-acetic acid Synonym
- Isoxepac Synonym
- HP 549 Synonym
- 11-Oxo-6,11-dihydrodibenz[b,e]oxepin-2-acetic acid Synonym
- Artil Synonym
- P 720549 Synonym
- NSC 300907 Synonym
- 11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-2-acetic acid Synonym
- 2-(11-Oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.27 g/mol | CAS Common Chemistry |
| 268.268 g/mol | RDKit | |
| Density | 1.39 g/cm³ | CAS Common Chemistry |
| 1.39 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)CC1=CC=C2OCC=3C=CC=CC3C(=O)C2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O4/c17-15(18)8-10-5-6-14-13(7-10)16(19)12-4-2-1-3-11(12)9-20-14/h1-7H,8-9H2,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=QFGMXJOBTNZHEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 131-132.5 °C | CAS Common Chemistry |
| Name | Isoxepac | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.599999999999994 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 2.437100000000001 | RDKit |
| 2.4371 | RDKit | |
| Molar Refractivity | 71.98830000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 268.073558864 g/mol | RDKit |
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 |
|---|
200 ppm
180
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20
0 ppm
| 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 = 268.27 g/mol; density = 1.390 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H12O4.
