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Molecule
Phenol, 3-(Hydrazinylmethyl)-, Hydrochloride (1:2)
CAS: 81012-99-9 · C7H12Cl2N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 81012-99-9
- Molecular Formula
- C7H12Cl2N2O
- Molecular Mass
- 211.09 g/mol
Identifiers
CAS Registry Number
81012-99-9
SMILES
Cl.Cl.NNCc1cccc(O)c1
InChI Key
ONOJPUDFIOEGCX-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2O.2ClH/c8-9-5-6-2-1-3-7(10)4-6;;/h1-4,9-10H,5,8H2;2*1H
Names and Synonyms
- Phenol, 3-(Hydrazinylmethyl)-, Hydrochloride (1:2) Synonym
- Phenol, 3-(hydrazinylmethyl)-, hydrochloride (1:2) Synonym
- Phenol, 3-(hydrazinomethyl)-, dihydrochloride Synonym
- 3-Hydroxybenzylhydrazine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.09 g/mol | CAS Common Chemistry |
| 211.09200000000004 g/mol | RDKit | |
| 211.092 g/mol | RDKit | |
| 211.086 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 210.032668364 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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20
0 ppm
| 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 = 211.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12Cl2N2O.
