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Triethanolamine Borate
CAS: 283-56-7 | C6H12BNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
283-56-7
Molecular Formula:
C6H12BNO3
Molecular Mass:
156.98 g/mol
Names and Synonyms:
Triethanolamine Borate
2,8,9-Trioxa-5-aza-1-borabicyclo[3.3.3]undecane
Ethanol, 2,2′,2′′-nitrilotri-, cyclic ester with boric acid (H3BO3) (1:1)
Ethanol, 2,2′,2′′-nitrilotri-, cyclic borate
Ethanol, 2,2′,2′′-nitrilotri-, borate
Boratran
Triethanolamine borate
Boratrane
Boron, [[2,2′,2′′-nitrilotris[ethanolato]](3-)]-
Ethanol, 2,2′,2′′-nitrilotris-, cyclic ester with boric acid (H3BO3) (1:1)
Atracor T
NSC 5220
Arborite Binder 75
DX 6215
Identifiers:
SMILES:
C1CN2CCOB(O1)OCC2
InChI:
InChI=1S/C6H12BNO3/c1-4-9-7-10-5-2-8(1)3-6-11-7/h1-6H2
Key Properties
Melting Point
245-247 °C
CAS Common Chemistry
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 | 156.98 g/mol | CAS Common Chemistry |
| 156.97799999999995 g/mol | RDKit | |
| 157.09102364400002 g/mol | RDKit | |
| Canonical SMILES | O1B2OCCN(CC1)CCO2 | CAS Common Chemistry |
| InChI | InChI=1S/C6H12BNO3/c1-4-9-7-10-5-2-8(1)3-6-11-7/h1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NKPKVNRBHXOADG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245-247 °C | CAS Common Chemistry |
| Name | Triethanolamine borate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 30.930000000000003 Ų | RDKit |
| LogP | -0.6496999999999999 | RDKit |
| Molar Refractivity | 40.05000000000001 | RDKit |
