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Phenol, 3-(Hydrazinylmethyl)-, Hydrochloride (1:2)
CAS: 81012-99-9 | C7H12Cl2N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
81012-99-9
Molecular Formula:
C7H12Cl2N2O
Molecular Mass:
211.09 g/mol
Names and Synonyms:
Phenol, 3-(Hydrazinylmethyl)-, Hydrochloride (1:2)
Phenol, 3-(hydrazinylmethyl)-, hydrochloride (1:2)
Phenol, 3-(hydrazinomethyl)-, dihydrochloride
3-Hydroxybenzylhydrazine dihydrochloride
Identifiers:
SMILES:
Cl.Cl.NNCc1cccc(O)c1
InChI:
InChI=1S/C7H10N2O.2ClH/c8-9-5-6-2-1-3-7(10)4-6;;/h1-4,9-10H,5,8H2;2*1H
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 | 211.09 g/mol | CAS Common Chemistry |
| 211.09200000000004 g/mol | RDKit | |
| 210.032668364 g/mol | RDKit | |
| Canonical SMILES | Cl.OC1=CC=CC(=C1)CNN | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2O.2ClH/c8-9-5-6-2-1-3-7(10)4-6;;/h1-4,9-10H,5,8H2;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=ONOJPUDFIOEGCX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenol, 3-(hydrazinylmethyl)-, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.28 Ų | RDKit |
| LogP | 1.1991 | RDKit |
| Molar Refractivity | 53.62990000000002 | RDKit |
