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2-Mercaptobenzoxazole
CAS: 2382-96-9 | C7H5NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2382-96-9
Molecular Formula:
C7H5NOS
Molecular Weight:
151.18999999999997 g/mol
Names and Synonyms:
2-Mercaptobenzoxazole
2,3-Dihydro-1,3-benzoxazole-2-thione
Benzo[d]oxazole-2-thiol
2-Mercaptobenzo[d]oxazole
3H-Benzoxazole-2-thione
MBO
1,3-Benzoxazole-2-thiol
NSC 2128
NSC 209084
1,3-Benzoxazoline-2-thione
1,3-Benzoxazole-2(3H)-thione
2,3-Dihydrobenzoxazole-2-thione
2-Benzoxazolylthiol
2-Benzoxazolethione
2-Mercapto-1,3-benzoxazole
Benzoxazolinethione
2-Mercaptobenzoxazole
Benzoxazole, 2-mercapto-
2-Benzoxazolinethione
2-Benzoxazolethiol
2(3H)-Benzoxazolethione
Identifiers:
SMILES:
Sc1nc2ccccc2o1
InChI:
InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10)
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 |
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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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.19 g/mol | Legacy Database |
| cas-canonical-smile | S=C1OC=2C=CC=CC2N1 | Legacy Database | |
| cas-inchi | InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) | Legacy Database | |
| cas-inchi-key | InChIKey=FLFWJIBUZQARMD-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 196 °C | Legacy Database | |
| cas-name | 2-Mercaptobenzoxazole | Legacy Database | |
| LogP | 2.1164999999999994 | RDKit | |
| Molecular | Molecular Weight | 151.18999999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.00918478 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 2 count | RDKit |
| Topological | Topological Polar Surface Area | 26.03 Ų | RDKit |
| Molar | Molar Refractivity | 41.26100000000002 | RDKit |
