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NSC 231527
CAS: 537-47-3 | C7H9N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
537-47-3
Molecular Formula:
C7H9N3O
Molecular Weight:
151.16899999999998 g/mol
Names and Synonyms:
NSC 231527
Phenylaminocarbonylhydrazine
4-Phenylsemicarbazide
Hydrazinecarboxamide, N-phenyl-
Semicarbazide, 4-phenyl-
N-Phenylhydrazinecarboxamide
Anilinoformylhydrazine
4-Phenylsemicarbazide
1-Amino-3-phenylurea
Hydrazinecarboxanilide
Phenylsemicarbazide
Anilinocarbonylhydrazine
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)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.17 g/mol | Legacy Database |
| cas-canonical-smile | O=C(NN)NC=1C=CC=CC1 | Legacy Database | |
| cas-inchi | InChI=1S/C7H9N3O/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11) | Legacy Database | |
| cas-inchi-key | InChIKey=MOCKWYUCPREFCZ-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 128 °C | Legacy Database | |
| cas-name | 4-Phenylsemicarbazide | Legacy Database | |
| LogP | 0.6954 | RDKit | |
| Molecular | Molecular Weight | 151.16899999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.074561908 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 70.64 Ų | RDKit |
| Molar | Molar Refractivity | 43.48890000000001 | RDKit |
