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Molecule
3-Isothiocyanatobenzonitrile
CAS: 3125-78-8 · C8H4N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3125-78-8
- Molecular Formula
- C8H4N2S
- Molecular Mass
- 160.20 g/mol
Identifiers
CAS Registry Number
3125-78-8
SMILES
N#Cc1cccc(N=C=S)c1
InChI Key
UXCYPHCFQAFVFH-UHFFFAOYSA-N
InChI
InChI=1S/C8H4N2S/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H
Names and Synonyms
- 3-Isothiocyanatobenzonitrile Synonym
- Benzonitrile, 3-isothiocyanato- Synonym
- Isothiocyanic acid, m-cyanophenyl ester Synonym
- 3-Isothiocyanatobenzonitrile Synonym
- m-Cyanophenyl isothiocyanate Synonym
- 3-Cyanophenyl isothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.20 g/mol | CAS Common Chemistry |
| 160.201 g/mol | RDKit | |
| 160.194 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=CC=CC(N=C=S)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H4N2S/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=UXCYPHCFQAFVFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Isothiocyanatobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.15 Ų | RDKit |
| LogP | 2.29258 | RDKit |
| 2.2926 | RDKit | |
| Molar Refractivity | 45.84300000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 160.009519128 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
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MW = 160.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4N2S.
