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Molecule
Benzoyl Isothiocyanate
CAS: 532-55-8 · C8H5NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 532-55-8
- Molecular Formula
- C8H5NOS
- Molecular Mass
- 163.20 g/mol
Identifiers
CAS Registry Number
532-55-8
SMILES
O=C(N=C=S)c1ccccc1
InChI Key
CPEKAXYCDKETEN-UHFFFAOYSA-N
InChI
InChI=1S/C8H5NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h1-5H
Names and Synonyms
- Benzoyl Isothiocyanate Synonym
- Benzoyl isothiocyanate Synonym
- Benzoic acid, anhydride with isothiocyanic acid Synonym
- Isothiocyanic acid, anhydride with benzoic acid Synonym
- Benzoylthiocarbimide Synonym
- N-Benzoyl isothiocyanate Synonym
- NSC 29259 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.20 g/mol | CAS Common Chemistry |
| 163.201 g/mol | RDKit | |
| 163.194 g/mol | chempirical lib | |
| Boiling Point | 135 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(N=C=S)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=CPEKAXYCDKETEN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Benzoyl isothiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 1.9296 | RDKit |
| Molar Refractivity | 45.79850000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 163.00918478 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 = 163.20 g/mol. Edit any field — others recompute live.
