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Molecule
Phenylmethyl Hydrazinecarboxylate
CAS: 5331-43-1 · C8H10N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5331-43-1
- Molecular Formula
- C8H10N2O2
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
5331-43-1
SMILES
NN=C(O)OCc1ccccc1
InChI Key
RXUBZLMIGSAPEJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2O2/c9-10-8(11)12-6-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,10,11)
Names and Synonyms
- Phenylmethyl Hydrazinecarboxylate Synonym
- Hydrazinecarboxylic acid, phenylmethyl ester Synonym
- Carbazic acid, benzyl ester Synonym
- Phenylmethyl hydrazinecarboxylate Synonym
- Benzyloxycarbonyl hydrazide Synonym
- Benzyl carbazate Synonym
- [(Benzyloxy)carbonyl]hydrazine Synonym
- Carbobenzoxyhydrazide Synonym
- Benzyl hydrazinocarboxylate Synonym
- Carbobenzyloxyhydrazine Synonym
- NSC 2287 Synonym
- Benzyl hydrazinecarboxylate Synonym
- Hydrazincarboxylic acid benzyl ester Synonym
- Hydrazinecarboxylic acid benzyl ester Synonym
- N-(Benzyloxycarbonyl)hydrazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NN | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O2/c9-10-8(11)12-6-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=RXUBZLMIGSAPEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69-70 °C | CAS Common Chemistry |
| Name | Phenylmethyl hydrazinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 67.84 Ų | RDKit |
| LogP | 0.9908999999999999 | RDKit |
| 0.9909 | RDKit | |
| Molar Refractivity | 45.48220000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 166.07422756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 166.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10N2O2.
