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Molecule
(4-Nitrophenyl)Methyl Thiocyanate
CAS: 13287-49-5 · C8H6N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13287-49-5
- Molecular Formula
- C8H6N2O2S
- Molecular Mass
- 194.22 g/mol
Identifiers
CAS Registry Number
13287-49-5
SMILES
N#CSCc1ccc([N+](=O)[O-])cc1
InChI Key
NUMYTLIHYKESKM-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O2S/c9-6-13-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5H2
Names and Synonyms
- (4-Nitrophenyl)Methyl Thiocyanate Synonym
- Thiocyanic acid, (4-nitrophenyl)methyl ester Synonym
- Thiocyanic acid, p-nitrobenzyl ester Synonym
- Toluene, p-nitro-α-thiocyanato- Synonym
- (4-Nitrophenyl)methyl thiocyanate Synonym
- 4-Nitrobenzyl thiocyanate Synonym
- p-Nitrobenzyl thiocyanate Synonym
- NSC 56364 Synonym
- 1-Nitro-4-(thiocyanatomethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.22 g/mol | CAS Common Chemistry |
| 194.21499999999997 g/mol | RDKit | |
| 194.215 g/mol | RDKit | |
| 194.208 g/mol | chempirical lib | |
| Canonical SMILES | N#CSCC1=CC=C(C=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O2S/c9-6-13-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NUMYTLIHYKESKM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85-86 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | (4-Nitrophenyl)methyl thiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.92999999999999 Ų | RDKit |
| 66.93 Ų | RDKit | |
| LogP | 2.30908 | RDKit |
| 2.3091 | RDKit | |
| Molar Refractivity | 50.00440000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 194.014998432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 194.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2O2S.
