Back to Search
Bismuth Ammonium Citrate
CAS: 31886-41-6 | C6H11BiNO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31886-41-6
Molecular Formula:
C6H11BiNO7
Molecular Mass:
418.13 g/mol
Names and Synonyms:
Bismuth Ammonium Citrate
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, bismuth(3+) ammonium salt (1:?:?)
Citric acid, ammonium bismuth salt
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, ammonium bismuth salt
Bismuth ammonium citrate
Identifiers:
SMILES:
N.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Bi]
InChI:
InChI=1S/C6H8O7.Bi.H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 418.13 g/mol | CAS Common Chemistry |
| 418.134 g/mol | RDKit | |
| 418.033950392 g/mol | RDKit | |
| Canonical SMILES | [Bi].O=C(O)CC(O)(C(=O)O)CC(=O)O.N | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O7.Bi.H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JDINTLWFPXWXCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bismuth ammonium citrate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 167.12999999999997 Ų | RDKit |
| LogP | -1.4673000000000007 | RDKit |
| Molar Refractivity | 47.8673 | RDKit |
