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Molecule
4-Phenylsemicarbazide
CAS: 537-47-3 · C7H9N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 537-47-3
- Molecular Formula
- C7H9N3O
- Molecular Mass
- 151.17 g/mol
Identifiers
CAS Registry Number
537-47-3
SMILES
NNC(O)=Nc1ccccc1
InChI Key
MOCKWYUCPREFCZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H9N3O/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)
Names and Synonyms
- 4-Phenylsemicarbazide Synonym
- Hydrazinecarboxamide, N-phenyl- Synonym
- Semicarbazide, 4-phenyl- Synonym
- N-Phenylhydrazinecarboxamide Synonym
- Anilinoformylhydrazine Synonym
- 4-Phenylsemicarbazide Synonym
- 1-Amino-3-phenylurea Synonym
- Hydrazinecarboxanilide Synonym
- Phenylsemicarbazide Synonym
- Anilinocarbonylhydrazine Synonym
- Phenylaminocarbonylhydrazine Synonym
- NSC 231527 Synonym
- N-Phenylsemicarbazide Synonym
- 3-Amino-1-phenylurea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.17 g/mol | CAS Common Chemistry |
| 151.16899999999998 g/mol | RDKit | |
| 151.169 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 151.074561908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 151.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9N3O.
