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Boron, [2-Hydroxy-1,2,3-Propanetricarboxylato(3-)]-, (T-4)-
CAS: 74231-02-0 | C6H5BO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
74231-02-0
Molecular Formula:
C6H5BO7
Molecular Mass:
199.91 g/mol
Names and Synonyms:
Boron, [2-Hydroxy-1,2,3-Propanetricarboxylato(3-)]-, (T-4)-
Boron, [2-hydroxy-1,2,3-propanetricarboxylato(3-)]-, (T-4)-
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, boron complex
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, boron salt (1:?)
Identifiers:
SMILES:
O=C1CC23CC(=O)O[B-](O1)(OC2=O)[OH+]3
InChI:
InChI=1S/C6H5BO7/c8-3-1-6-2-4(9)12-7(11-3,14-6)13-5(6)10/h14H,1-2H2
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 | 199.91 g/mol | CAS Common Chemistry |
| 199.91099999999997 g/mol | RDKit | |
| 200.0128329 g/mol | RDKit | |
| Canonical SMILES | O=C1[O-][B+3]23[O-]C(=O)CC([OH]2)(C(=O)[O-]3)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BO7/c8-3-1-6-2-4(9)12-7(11-3,14-6)13-5(6)10/h14H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CMROUHYGSFGXRH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Boron, [2-hydroxy-1,2,3-propanetricarboxylato(3-)]-, (T-4)- | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 91.7 Ų | RDKit |
| LogP | -1.8606000000000003 | RDKit |
| Molar Refractivity | 38.213800000000006 | RDKit |
