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Molecule
Phenol, 2,2′-Methylenebis[4-Amino-, Hydrochloride (1:2)
CAS: 27311-52-0 · C13H16Cl2N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27311-52-0
- Molecular Formula
- C13H16Cl2N2O2
- Molecular Mass
- 303.19 g/mol
Identifiers
CAS Registry Number
27311-52-0
SMILES
Cl.Cl.Nc1ccc(O)c(Cc2cc(N)ccc2O)c1
InChI Key
WKERZZAEPVPFPO-UHFFFAOYSA-N
InChI
InChI=1S/C13H14N2O2.2ClH/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17;;/h1-4,6-7,16-17H,5,14-15H2;2*1H
Names and Synonyms
- Phenol, 2,2′-Methylenebis[4-Amino-, Hydrochloride (1:2) Systematic Name
- Phenol, 2,2′-methylenebis[4-amino-, hydrochloride (1:2) Synonym
- Phenol, 2,2′-methylenebis[4-amino-, dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 303.19 g/mol | CAS Common Chemistry |
| 303.189 g/mol | RDKit | |
| 303.183 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OC1=CC=C(N)C=C1CC2=CC(N)=CC=C2O | CAS Common Chemistry |
| InChI | InChI=1S/C13H14N2O2.2ClH/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17;;/h1-4,6-7,16-17H,5,14-15H2;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=WKERZZAEPVPFPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | Phenol, 2,2′-methylenebis[4-amino-, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.5 Ų | RDKit |
| LogP | 2.6966 | RDKit |
| Molar Refractivity | 82.3404 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 302.05888311199993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 303.19 g/mol. Edit any field — others recompute live.
