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Molecule
(4-Chlorophenyl)Methyl 2-Hydrazinyl-4-(Trifluoromethyl)-5-Pyrimidinecarboxylate
CAS: 175137-33-4 · C13H10ClF3N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175137-33-4
- Molecular Formula
- C13H10ClF3N4O2
- Molecular Mass
- 346.70 g/mol
Identifiers
CAS Registry Number
175137-33-4
SMILES
NNc1ncc(C(=O)OCc2ccc(Cl)cc2)c(C(F)(F)F)n1
InChI Key
GAZJHYLRVKLLFC-UHFFFAOYSA-N
InChI
InChI=1S/C13H10ClF3N4O2/c14-8-3-1-7(2-4-8)6-23-11(22)9-5-19-12(21-18)20-10(9)13(15,16)17/h1-5H,6,18H2,(H,19,20,21)
Names and Synonyms
- (4-Chlorophenyl)Methyl 2-Hydrazinyl-4-(Trifluoromethyl)-5-Pyrimidinecarboxylate Synonym
- 5-Pyrimidinecarboxylic acid, 2-hydrazinyl-4-(trifluoromethyl)-, (4-chlorophenyl)methyl ester Synonym
- 5-Pyrimidinecarboxylic acid, 2-hydrazino-4-(trifluoromethyl)-, (4-chlorophenyl)methyl ester Synonym
- (4-Chlorophenyl)methyl 2-hydrazinyl-4-(trifluoromethyl)-5-pyrimidinecarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 346.70 g/mol | CAS Common Chemistry |
| 346.69599999999997 g/mol | RDKit | |
| 346.696 g/mol | RDKit | |
| 346.693 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC1=CC=C(Cl)C=C1)C=2C=NC(=NN)NC2C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C13H10ClF3N4O2/c14-8-3-1-7(2-4-8)6-23-11(22)9-5-19-12(21-18)20-10(9)13(15,16)17/h1-5H,6,18H2,(H,19,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=GAZJHYLRVKLLFC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (4-Chlorophenyl)methyl 2-hydrazinyl-4-(trifluoromethyl)-5-pyrimidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 90.13 Ų | RDKit |
| 89.07 Ų | chempirical lib | |
| LogP | 2.791400000000001 | RDKit |
| 2.7914 | RDKit | |
| Molar Refractivity | 75.41560000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 346.04443790000005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 346.70 g/mol. Edit any field — others recompute live.
