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4-Phenylsemicarbazide
CAS: 537-47-3 | C7H9N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
537-47-3
Molecular Formula:
C7H9N3O
Molecular Mass:
151.17 g/mol
Names and Synonyms:
4-Phenylsemicarbazide
Hydrazinecarboxamide, N-phenyl-
Semicarbazide, 4-phenyl-
N-Phenylhydrazinecarboxamide
Anilinoformylhydrazine
4-Phenylsemicarbazide
1-Amino-3-phenylurea
Hydrazinecarboxanilide
Phenylsemicarbazide
Anilinocarbonylhydrazine
Phenylaminocarbonylhydrazine
NSC 231527
N-Phenylsemicarbazide
3-Amino-1-phenylurea
Identifiers:
SMILES:
NNC(O)=Nc1ccccc1
InChI:
InChI=1S/C7H9N3O/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)
Key Properties
Melting Point
128 °C
CAS Common Chemistry
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 |
|---|
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.17 g/mol | CAS Common Chemistry |
| 151.16899999999998 g/mol | RDKit | |
| 151.074561908 g/mol | RDKit | |
| Canonical SMILES | O=C(NN)NC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N3O/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=MOCKWYUCPREFCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128 °C | CAS Common Chemistry |
| Name | 4-Phenylsemicarbazide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.64 Ų | RDKit |
| LogP | 0.6954 | RDKit |
| Molar Refractivity | 43.48890000000001 | RDKit |
