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Molecule
1-Phenylsemicarbazide
CAS: 103-03-7 · C7H9N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103-03-7
- Molecular Formula
- C7H9N3O
- Molecular Mass
- 151.17 g/mol
Identifiers
CAS Registry Number
103-03-7
SMILES
N=C(O)NNc1ccccc1
InChI Key
AVKHCKXGKPAGEI-UHFFFAOYSA-N
InChI
InChI=1S/C7H9N3O/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5,9H,(H3,8,10,11)
Names and Synonyms
- 1-Phenylsemicarbazide Synonym
- Hydrazinecarboxamide, 2-phenyl- Synonym
- Semicarbazide, 1-phenyl- Synonym
- 2-Phenylhydrazinecarboxamide Synonym
- Cryogenine Synonym
- Cryogenine (pharmaceutical) Synonym
- Phenylsemicarbazide Synonym
- 1-Phenylsemicarbazide Synonym
- 1-Carbamyl-2-phenylhydrazine Synonym
- Phenicarbazide Synonym
- Carbaphen Synonym
- Febrimin Synonym
- Phenicarbazid Synonym
- Phenygenine Synonym
- 1-Carbamoyl-2-phenylhydrazine Synonym
- Kryogenin Synonym
- NSC 2763 Synonym
- (Phenylamino)urea 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(N)NNC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N3O/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5,9H,(H3,8,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=AVKHCKXGKPAGEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 172 °C | CAS Common Chemistry |
| Name | 1-Phenylsemicarbazide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 68.14 Ų | RDKit |
| LogP | 1.0958699999999997 | RDKit |
| 1.0959 | RDKit | |
| Molar Refractivity | 43.55590000000001 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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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.
