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Molecule
2-Amino-4-Benzothiazolol
CAS: 7471-03-6 · C7H6N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7471-03-6
- Molecular Formula
- C7H6N2OS
- Molecular Mass
- 166.21 g/mol
Identifiers
CAS Registry Number
7471-03-6
SMILES
N=c1[nH]c2c(O)cccc2s1
InChI Key
PFQJPSASUCHKRO-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2OS/c8-7-9-6-4(10)2-1-3-5(6)11-7/h1-3,10H,(H2,8,9)
Names and Synonyms
- 2-Amino-4-Benzothiazolol Systematic Name
- 4-Benzothiazolol, 2-amino- Synonym
- 2-Amino-4-benzothiazolol Synonym
- NSC 403535 Synonym
- 2-Amino-4-hydroxybenzothiazole Synonym
- 2-Amino-1,3-benzothiazol-4-ol Synonym
- 2-Aminobenzothiazol-4-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.21 g/mol | CAS Common Chemistry |
| 166.20499999999998 g/mol | RDKit | |
| 166.205 g/mol | RDKit | |
| 166.198 g/mol | chempirical lib | |
| Canonical SMILES | OC1=CC=CC=2SC(=NC12)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2OS/c8-7-9-6-4(10)2-1-3-5(6)11-7/h1-3,10H,(H2,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=PFQJPSASUCHKRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 186 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 2-Amino-4-benzothiazolol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.870000000000005 Ų | RDKit |
| 59.87 Ų | RDKit | |
| LogP | 1.41447 | RDKit |
| 1.4145 | RDKit | |
| Molar Refractivity | 43.69520000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 166.020083812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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.
External Resources
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MW = 166.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6N2OS.
