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Benzyl Phenyl Sulfide
CAS: 831-91-4 | C13H12S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
831-91-4
Molecular Formula:
C13H12S
Molecular Mass:
200.31 g/mol
Names and Synonyms:
Benzyl Phenyl Sulfide
Benzene, [(phenylmethyl)thio]-
Sulfide, benzyl phenyl
[(Phenylmethyl)thio]benzene
Benzyl phenyl sulfide
Phenyl benzyl sulfide
((Benzyl)thio)benzene
NSC 56472
Benzyl phenyl thioether
[(Phenylthio)methyl]benzene
(Benzylsulfanyl)benzene
Benzyl(phenyl)sulfane
Identifiers:
SMILES:
c1ccc(CSc2ccccc2)cc1
InChI:
InChI=1S/C13H12S/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10H,11H2
Key Properties
Boiling Point
197 °C @ Press: 27 Torr
CAS Common Chemistry
Melting Point
43.5 °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 | 200.31 g/mol | CAS Common Chemistry |
| 200.30600000000004 g/mol | RDKit | |
| 200.065971384 g/mol | RDKit | |
| Boiling Point | 197 °C @ Press: 27 Torr | CAS Common Chemistry |
| Canonical SMILES | S(C=1C=CC=CC1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12S/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LKMCJXXOBRCATQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43.5 °C | CAS Common Chemistry |
| Name | Benzyl phenyl sulfide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.978900000000003 | RDKit |
| Molar Refractivity | 62.445000000000036 | RDKit |
