Back to Search
Benzylidenephthalide
CAS: 575-61-1 | C15H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
575-61-1
Molecular Formula:
C15H10O2
Molecular Mass:
222.24 g/mol
Names and Synonyms:
Benzylidenephthalide
1(3H)-Isobenzofuranone, 3-(phenylmethylene)-
Phthalide, 3-benzylidene-
3-(Phenylmethylene)-1(3H)-isobenzofuranone
3-Benzylidenephthalide
3-Benzalphthalide
Benzalphthalide
Benzylidenephthalide
Escalol 547
NSC 2824
3-Benzylidene-2-benzofuran-1-one
Identifiers:
SMILES:
O=C1OC(=Cc2ccccc2)c2ccccc21
InChI:
InChI=1S/C15H10O2/c16-15-13-9-5-4-8-12(13)14(17-15)10-11-6-2-1-3-7-11/h1-10H
Key Properties
Boiling Point
198-205 °C @ Press: 4 Torr
CAS Common Chemistry
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 | 222.24 g/mol | CAS Common Chemistry |
| 222.243 g/mol | RDKit | |
| 222.06807956 g/mol | RDKit | |
| Boiling Point | 198-205 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=CC=2C=CC=CC2)C=3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10O2/c16-15-13-9-5-4-8-12(13)14(17-15)10-11-6-2-1-3-7-11/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=YRTPZXMEBGTPLM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108 °C | CAS Common Chemistry |
| Name | Benzylidenephthalide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.355100000000002 | RDKit |
| Molar Refractivity | 66.17050000000003 | RDKit |
