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Molecule
3-Chloro-4-Methyl-2-Thiophenecarboxylic Acid Hydrazide
CAS: 175137-12-9 · C6H7ClN2OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175137-12-9
- Molecular Formula
- C6H7ClN2OS
- Molecular Mass
- 190.66 g/mol
Identifiers
CAS Registry Number
175137-12-9
SMILES
Cc1csc(C(O)=NN)c1Cl
InChI Key
COSDURBTTAEVMV-UHFFFAOYSA-N
InChI
InChI=1S/C6H7ClN2OS/c1-3-2-11-5(4(3)7)6(10)9-8/h2H,8H2,1H3,(H,9,10)
Names and Synonyms
- 3-Chloro-4-Methyl-2-Thiophenecarboxylic Acid Hydrazide Synonym
- 2-Thiophenecarboxylic acid, 3-chloro-4-methyl-, hydrazide Synonym
- 3-Chloro-4-methyl-2-thiophenecarboxylic acid hydrazide Synonym
- 3-Chloro-4-methylthiophene-2-carbohydrazide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.66 g/mol | CAS Common Chemistry |
| 190.65499999999997 g/mol | RDKit | |
| 190.655 g/mol | RDKit | |
| Canonical SMILES | O=C(NN)C=1SC=C(C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7ClN2OS/c1-3-2-11-5(4(3)7)6(10)9-8/h2H,8H2,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=COSDURBTTAEVMV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-4-methyl-2-thiophenecarboxylic acid hydrazide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.61 Ų | RDKit |
| LogP | 1.8882200000000002 | RDKit |
| 1.8882 | RDKit | |
| Molar Refractivity | 47.419200000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 189.996761524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 190.66 g/mol. Edit any field — others recompute live.
