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(T-4)-[[2,2′,2′′-(Nitrilo-Κn)Tris[Ethanolato-Κo]](3-)]Boron
CAS: 15277-97-1 | C6H12BNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15277-97-1
Molecular Formula:
C6H12BNO3
Molecular Mass:
156.98 g/mol
Names and Synonyms:
(T-4)-[[2,2′,2′′-(Nitrilo-Κn)Tris[Ethanolato-Κo]](3-)]Boron
Boron, [[2,2′,2′′-(nitrilo-κN)tris[ethanolato-κO]](3-)]-, (T-4)-
Boron, [2,2′,2′′-nitrilotriethanolato(3-)]-
Boron, [[2,2′,2′′-nitrilotris[ethanolato]](3-)-N,O,O′,O′′]-, (T-4)-
Ethanol, 2,2′,2′′-nitrilotris-, boron complex
(T-4)-[[2,2′,2′′-(Nitrilo-κN)tris[ethanolato-κO]](3-)]boron
Identifiers:
SMILES:
C1C[N+]23CCO[B-]2(O1)OCC3
InChI:
InChI=1S/C6H12BNO3/c1-4-9-7-8(1,2-5-10-7)3-6-11-7/h1-6H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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40
20
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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.
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 | [O-]1CC[N]23CC[O-][B+3]13[O-]CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C6H12BNO3/c1-4-9-7-8(1,2-5-10-7)3-6-11-7/h1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GMYXIZZESUQGPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (T-4)-[[2,2′,2′′-(Nitrilo-κN)tris[ethanolato-κO]](3-)]boron | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | -0.6706000000000001 | RDKit |
| Molar Refractivity | 38.47140000000001 | RDKit |
