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[1,1′-Biphenyl]-3,3′,4,4′-Tetramine Hydrochloride Hydrate (1:4:?)
CAS: 868272-85-9 | C12H20Cl4N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
868272-85-9
Molecular Formula:
C12H20Cl4N4O
Molecular Mass:
378.13 g/mol
Names and Synonyms:
[1,1′-Biphenyl]-3,3′,4,4′-Tetramine Hydrochloride Hydrate (1:4:?)
[1,1′-Biphenyl]-3,3′,4,4′-tetramine, hydrochloride, hydrate (1:4:?)
[1,1′-Biphenyl]-3,3′,4,4′-tetramine, tetrahydrochloride, hydrate
[1,1′-Biphenyl]-3,3′,4,4′-tetramine hydrochloride hydrate (1:4:?)
Identifiers:
SMILES:
Cl.Cl.Cl.Cl.Nc1ccc(-c2ccc(N)c(N)c2)cc1N.O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 378.13 g/mol | CAS Common Chemistry |
| 378.1310000000002 g/mol | RDKit | |
| 376.03912198 g/mol | RDKit | |
| 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 |
| LogP | 2.5449 | RDKit |
| Molar Refractivity | 102.13339999999997 | RDKit |
