Back to Search
Molecule
5-Nitro-2-[(Phenylmethyl)Thio]Benzaldehyde
CAS: 175278-43-0 · C14H11NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 175278-43-0
- Molecular Formula
- C14H11NO3S
- Molecular Mass
- 273.31 g/mol
Identifiers
CAS Registry Number
175278-43-0
SMILES
O=Cc1cc([N+](=O)[O-])ccc1SCc1ccccc1
InChI Key
COWMUQNZNYZPLS-UHFFFAOYSA-N
InChI
InChI=1S/C14H11NO3S/c16-9-12-8-13(15(17)18)6-7-14(12)19-10-11-4-2-1-3-5-11/h1-9H,10H2
Names and Synonyms
- 5-Nitro-2-[(Phenylmethyl)Thio]Benzaldehyde Synonym
- Benzaldehyde, 5-nitro-2-[(phenylmethyl)thio]- Synonym
- 5-Nitro-2-[(phenylmethyl)thio]benzaldehyde Synonym
- 2-Benzylthio-5-nitrobenzaldehyde Synonym
- 2-(Benzylmercapto)-5-nitrobenzaldehyde Synonym
- 2-(Benzylsulfanyl)-5-nitrobenzaldehyde Synonym
- 2-(Benzylsulfanyl)-5-nitrobenzenecarbaldehyde Synonym
- 2-Benzylsulfanyl-5-nitrobenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.31 g/mol | CAS Common Chemistry |
| 273.313 g/mol | RDKit | |
| 273.306 g/mol | chempirical lib | |
| Canonical SMILES | O=CC1=CC(=CC=C1SCC=2C=CC=CC2)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C14H11NO3S/c16-9-12-8-13(15(17)18)6-7-14(12)19-10-11-4-2-1-3-5-11/h1-9H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=COWMUQNZNYZPLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Nitro-2-[(phenylmethyl)thio]benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 60.209999999999994 Ų | RDKit |
| 60.21 Ų | RDKit | |
| LogP | 3.699600000000002 | RDKit |
| 3.6996 | RDKit | |
| Molar Refractivity | 74.48690000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 273.045964212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 273.31 g/mol. Edit any field — others recompute live.
