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2-Benzoyl-1H-Indene-1,3(2H)-Dione
CAS: 1785-95-1 | C16H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1785-95-1
Molecular Formula:
C16H10O3
Molecular Mass:
250.25 g/mol
Names and Synonyms:
2-Benzoyl-1H-Indene-1,3(2H)-Dione
1H-Indene-1,3(2H)-dione, 2-benzoyl-
1,3-Indandione, 2-benzoyl-
2-Benzoyl-1H-indene-1,3(2H)-dione
2-Benzoyl-1,3-indandione
2-Benzoylindandione
NSC 14011
NSC 631512
Identifiers:
SMILES:
O=C(c1ccccc1)C1C(=O)c2ccccc2C1=O
InChI:
InChI=1S/C16H10O3/c17-14(10-6-2-1-3-7-10)13-15(18)11-8-4-5-9-12(11)16(13)19/h1-9,13H
Key Properties
Melting Point
108 °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 | 250.25 g/mol | CAS Common Chemistry |
| 250.25299999999996 g/mol | RDKit | |
| 250.06299418 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2C(=O)C=3C=CC=CC3C2=O | CAS Common Chemistry |
| InChI | InChI=1S/C16H10O3/c17-14(10-6-2-1-3-7-10)13-15(18)11-8-4-5-9-12(11)16(13)19/h1-9,13H | CAS Common Chemistry |
| InChI Key | InChIKey=UURMMRCWXJLUKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108 °C | CAS Common Chemistry |
| Name | 2-Benzoyl-1H-indene-1,3(2H)-dione | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 51.21 Ų | RDKit |
| LogP | 2.5647 | RDKit |
| Molar Refractivity | 69.36550000000003 | RDKit |
