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Molecule
Dianol
CAS: 137-09-7 · C6H10Cl2N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 137-09-7
- Molecular Formula
- C6H10Cl2N2O
- Molecular Mass
- 197.07 g/mol
Identifiers
CAS Registry Number
137-09-7
SMILES
Cl.Cl.Nc1ccc(O)c(N)c1
InChI Key
KQEIJFWAXDQUPR-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2O.2ClH/c7-4-1-2-6(9)5(8)3-4;;/h1-3,9H,7-8H2;2*1H
Names and Synonyms
- Dianol Common Name
- Phenol, 2,4-diamino-, hydrochloride (1:2) Synonym
- Phenol, 2,4-diamino-, dihydrochloride Synonym
- Amidol Synonym
- Acrol Synonym
- Diamidophenol hydrochloride Synonym
- 2,4-Diaminophenol dihydrochloride Synonym
- Dianol Synonym
- 2,4-Diaminophenol hydrochloride Synonym
- Amidol dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.07 g/mol | CAS Common Chemistry |
| 197.065 g/mol | RDKit | |
| 197.059 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OC1=CC=C(N)C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O.2ClH/c7-4-1-2-6(9)5(8)3-4;;/h1-3,9H,7-8H2;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=KQEIJFWAXDQUPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205 °C | CAS Common Chemistry |
| Name | Dianol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.27 Ų | RDKit |
| LogP | 1.4002000000000001 | RDKit |
| 1.4002 | RDKit | |
| Molar Refractivity | 51.42760000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 196.0170183 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 = 197.07 g/mol. Edit any field — others recompute live.
