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Molecule
3-Isothiocyanatobenzoic Acid
CAS: 2131-63-7 · C8H5NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2131-63-7
- Molecular Formula
- C8H5NO2S
- Molecular Mass
- 179.20 g/mol
Identifiers
CAS Registry Number
2131-63-7
SMILES
O=C(O)c1cccc(N=C=S)c1
InChI Key
PJRBPKOOGLKPFB-UHFFFAOYSA-N
InChI
InChI=1S/C8H5NO2S/c10-8(11)6-2-1-3-7(4-6)9-5-12/h1-4H,(H,10,11)
Names and Synonyms
- 3-Isothiocyanatobenzoic Acid Synonym
- Benzoic acid, 3-isothiocyanato- Synonym
- Benzoic acid, m-isothiocyanato- Synonym
- 3-Isothiocyanatobenzoic acid Synonym
- m-Isothiocyanatobenzoic acid Synonym
- 3-Carboxyphenyl isothiocyanate Synonym
- NSC 53162 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.20 g/mol | CAS Common Chemistry |
| 179.2 g/mol | RDKit | |
| 179.193 g/mol | chempirical lib | |
| 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 |
| 2.1191 | RDKit | |
| Molar Refractivity | 48.08730000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 179.0040994 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 = 179.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5NO2S.
