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Molecule
Benzo[B]Thiophene-2-Carboxylic Acid, Hydrazide
CAS: 175135-07-6 · C9H8N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 175135-07-6
- Molecular Formula
- C9H8N2OS
- Molecular Mass
- 192.24 g/mol
Identifiers
CAS Registry Number
175135-07-6
SMILES
NN=C(O)c1cc2ccccc2s1
InChI Key
ZXKPFIRPUUAAPQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H8N2OS/c10-11-9(12)8-5-6-3-1-2-4-7(6)13-8/h1-5H,10H2,(H,11,12)
Names and Synonyms
- Benzo[B]Thiophene-2-Carboxylic Acid, Hydrazide Synonym
- Benzo[b]thiophene-2-carboxylic acid, hydrazide Synonym
- Benzo[b]thiophene-2-carboxylic hydrazide Synonym
- 1-Benzothiophene-2-carbohydrazide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.24 g/mol | CAS Common Chemistry |
| 192.243 g/mol | RDKit | |
| 192.236 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NN)C=1SC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N2OS/c10-11-9(12)8-5-6-3-1-2-4-7(6)13-8/h1-5H,10H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ZXKPFIRPUUAAPQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzo[b]thiophene-2-carboxylic acid, hydrazide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.61 Ų | RDKit |
| LogP | 2.0796 | RDKit |
| Molar Refractivity | 55.17820000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 192.035733876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 192.24 g/mol. Edit any field — others recompute live.
