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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
Names and Synonyms:
Isoxepac
Dibenz[b,e]oxepin-2-acetic acid, 6,11-dihydro-11-oxo-
6,11-Dihydro-11-oxodibenz[b,e]oxepin-2-acetic acid
Isoxepac
HP 549
11-Oxo-6,11-dihydrodibenz[b,e]oxepin-2-acetic acid
Artil
P 720549
NSC 300907
11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-2-acetic acid
2-(11-Oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
Identifiers:
SMILES:
O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2
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)
Key Properties
Melting Point
131-132.5 °C
CAS Common Chemistry
Density
1.39 g/cm³
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 | 268.27 g/mol | CAS Common Chemistry |
| 268.268 g/mol | RDKit | |
| 268.073558864 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 |
| LogP | 2.437100000000001 | RDKit |
| Molar Refractivity | 71.98830000000002 | RDKit |
