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Α-Naphtholbenzein
CAS: 145-50-6 | C27H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
145-50-6
Molecular Formula:
C27H18O2
Molecular Mass:
374.44 g/mol
Names and Synonyms:
Α-Naphtholbenzein
1(4H)-Naphthalenone, 4-[(4-hydroxy-1-naphthalenyl)phenylmethylene]-
1(4H)-Naphthalenone, 4-[α-(4-hydroxy-1-naphthyl)benzylidene]-
4-[(4-Hydroxy-1-naphthalenyl)phenylmethylene]-1(4H)-naphthalenone
p-Naphtholbenzein
α-Naphtholbenzein
NSC 9862
Identifiers:
SMILES:
O=C1C=CC(=C(c2ccccc2)c2ccc(O)c3ccccc23)c2ccccc21
InChI:
InChI=1S/C27H18O2/c28-25-16-14-23(19-10-4-6-12-21(19)25)27(18-8-2-1-3-9-18)24-15-17-26(29)22-13-7-5-11-20(22)24/h1-17,28H
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 | 374.44 g/mol | CAS Common Chemistry |
| 374.43900000000014 g/mol | RDKit | |
| 374.130679816 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC(C=2C=CC=CC12)=C(C=3C=CC=CC3)C4=CC=C(O)C=5C=CC=CC54 | CAS Common Chemistry |
| InChI | InChI=1S/C27H18O2/c28-25-16-14-23(19-10-4-6-12-21(19)25)27(18-8-2-1-3-9-18)24-15-17-26(29)22-13-7-5-11-20(22)24/h1-17,28H | CAS Common Chemistry |
| InChI Key | InChIKey=VDDWRTZCUJCDJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | α-Naphtholbenzein | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 6.257000000000005 | RDKit |
| Molar Refractivity | 117.88330000000002 | RDKit |
