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Molecule
[1,1′-Biphenyl]-3,3′,4,4′-Tetramine Hydrochloride Hydrate (1:4:?)
CAS: 868272-85-9 · C12H20Cl4N4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 868272-85-9
- Molecular Formula
- C12H20Cl4N4O
- Molecular Mass
- 378.13 g/mol
Identifiers
CAS Registry Number
868272-85-9
SMILES
Cl.Cl.Cl.Cl.Nc1ccc(-c2ccc(N)c(N)c2)cc1N.O
InChI Key
DXWSCXIZIHILNP-UHFFFAOYSA-N
InChI
InChI=1S/C12H14N4.4ClH.H2O/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8;;;;;/h1-6H,13-16H2;4*1H;1H2
Names and Synonyms
- [1,1′-Biphenyl]-3,3′,4,4′-Tetramine Hydrochloride Hydrate (1:4:?) Systematic Name
- [1,1′-Biphenyl]-3,3′,4,4′-tetramine, hydrochloride, hydrate (1:4:?) Synonym
- [1,1′-Biphenyl]-3,3′,4,4′-tetramine, tetrahydrochloride, hydrate Synonym
- [1,1′-Biphenyl]-3,3′,4,4′-tetramine hydrochloride hydrate (1:4:?) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 378.13 g/mol | CAS Common Chemistry |
| 378.1310000000002 g/mol | RDKit | |
| 378.131 g/mol | RDKit | |
| 378.119 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O.NC=1C=CC(=CC1N)C2=CC=C(N)C(N)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N4.4ClH.H2O/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8;;;;;/h1-6H,13-16H2;4*1H;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DXWSCXIZIHILNP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [1,1′-Biphenyl]-3,3′,4,4′-tetramine hydrochloride hydrate (1:4:?) | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 135.57999999999998 Ų | RDKit |
| 135.58 Ų | RDKit | |
| LogP | 2.5449 | RDKit |
| Molar Refractivity | 102.13339999999997 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 376.03912198 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 378.13 g/mol. Edit any field — others recompute live.
