Back to Search
4-(Phenylthio)Benzaldehyde
CAS: 1208-88-4 | C13H10OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1208-88-4
Molecular Formula:
C13H10OS
Molecular Mass:
214.29 g/mol
Names and Synonyms:
4-(Phenylthio)Benzaldehyde
Benzaldehyde, 4-(phenylthio)-
Benzaldehyde, p-(phenylthio)-
4-(Phenylthio)benzaldehyde
4-Formyldiphenyl sulfide
4-Phenylsulfanylbenzaldehyde
Identifiers:
SMILES:
O=Cc1ccc(Sc2ccccc2)cc1
InChI:
InChI=1S/C13H10OS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-10H
Key Properties
Boiling Point
136-138 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
53-54 °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 | 214.29 g/mol | CAS Common Chemistry |
| 214.28900000000002 g/mol | RDKit | |
| 214.04523594 g/mol | RDKit | |
| Boiling Point | 136-138 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(SC=2C=CC=CC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10OS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=VDNBWBPUFMZCEW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53-54 °C | CAS Common Chemistry |
| Name | 4-(Phenylthio)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.6503000000000014 | RDKit |
| Molar Refractivity | 62.39450000000003 | RDKit |
