Back to Search
Molecule
(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
Identifiers
CAS Registry Number
15277-97-1
SMILES
C1C[N+]23CCO[B-]2(O1)OCC3
InChI Key
GMYXIZZESUQGPX-UHFFFAOYSA-N
InChI
InChI=1S/C6H12BNO3/c1-4-9-7-8(1,2-5-10-7)3-6-11-7/h1-6H2
Names and Synonyms
- (T-4)-[[2,2′,2′′-(Nitrilo-Κn)Tris[Ethanolato-Κo]](3-)]Boron Synonym
- Boron, [[2,2′,2′′-(nitrilo-κN)tris[ethanolato-κO]](3-)]-, (T-4)- Synonym
- Boron, [2,2′,2′′-nitrilotriethanolato(3-)]- Synonym
- Boron, [[2,2′,2′′-nitrilotris[ethanolato]](3-)-N,O,O′,O′′]-, (T-4)- Synonym
- Ethanol, 2,2′,2′′-nitrilotris-, boron complex Synonym
- (T-4)-[[2,2′,2′′-(Nitrilo-κN)tris[ethanolato-κO]](3-)]boron Synonym
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 | |
| 156.978 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 |
| -0.6706 | RDKit | |
| Molar Refractivity | 38.47140000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 156.976 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 156.98 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12BNO3.
