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3-Isothiocyanatobenzoic Acid
CAS: 2131-63-7 | C8H5NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2131-63-7
Molecular Formula:
C8H5NO2S
Molecular Mass:
179.20 g/mol
Names and Synonyms:
3-Isothiocyanatobenzoic Acid
Benzoic acid, 3-isothiocyanato-
Benzoic acid, m-isothiocyanato-
3-Isothiocyanatobenzoic acid
m-Isothiocyanatobenzoic acid
3-Carboxyphenyl isothiocyanate
NSC 53162
Identifiers:
SMILES:
O=C(O)c1cccc(N=C=S)c1
InChI:
InChI=1S/C8H5NO2S/c10-8(11)6-2-1-3-7(4-6)9-5-12/h1-4H,(H,10,11)
Key Properties
Melting Point
165 °C @ Solvent: Methanol
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 | 179.20 g/mol | CAS Common Chemistry |
| 179.2 g/mol | RDKit | |
| 179.0040994 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=C(N=C=S)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5NO2S/c10-8(11)6-2-1-3-7(4-6)9-5-12/h1-4H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=PJRBPKOOGLKPFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 3-Isothiocyanatobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.66 Ų | RDKit |
| LogP | 2.1190999999999995 | RDKit |
| Molar Refractivity | 48.08730000000001 | RDKit |
