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Molecule
Bismuth Ammonium Citrate
CAS: 31886-41-6 · C6H11BiNO7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31886-41-6
- Molecular Formula
- C6H11BiNO7
- Molecular Mass
- 418.13 g/mol
Identifiers
CAS Registry Number
31886-41-6
SMILES
N.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Bi]
InChI Key
JDINTLWFPXWXCT-UHFFFAOYSA-N
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
Names and Synonyms
- Bismuth Ammonium Citrate Common Name
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, bismuth(3+) ammonium salt (1:?:?) Synonym
- Citric acid, ammonium bismuth salt Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, ammonium bismuth salt Synonym
- Bismuth ammonium citrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 418.13 g/mol | CAS Common Chemistry |
| 418.134 g/mol | RDKit | |
| 421.158 g/mol | chempirical lib | |
| 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 |
| 167.13 Ų | RDKit | |
| LogP | -1.4673000000000007 | RDKit |
| -1.4673 | RDKit | |
| Molar Refractivity | 47.8673 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 418.033950392 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
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.
External Resources
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MW = 418.13 g/mol. Edit any field — others recompute live.
