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Molecule
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
Identifiers
CAS Registry Number
283-56-7
SMILES
C1CN2CCOB(O1)OCC2
InChI Key
NKPKVNRBHXOADG-UHFFFAOYSA-N
InChI
InChI=1S/C6H12BNO3/c1-4-9-7-10-5-2-8(1)3-6-11-7/h1-6H2
Names and Synonyms
- Triethanolamine Borate Common Name
- 2,8,9-Trioxa-5-aza-1-borabicyclo[3.3.3]undecane Synonym
- Ethanol, 2,2′,2′′-nitrilotri-, cyclic ester with boric acid (H3BO3) (1:1) Synonym
- Ethanol, 2,2′,2′′-nitrilotri-, cyclic borate Synonym
- Ethanol, 2,2′,2′′-nitrilotri-, borate Synonym
- Boratran Synonym
- Triethanolamine borate Synonym
- Boratrane Synonym
- Boron, [[2,2′,2′′-nitrilotris[ethanolato]](3-)]- Synonym
- Ethanol, 2,2′,2′′-nitrilotris-, cyclic ester with boric acid (H3BO3) (1:1) Synonym
- Atracor T Synonym
- NSC 5220 Synonym
- Arborite Binder 75 Synonym
- DX 6215 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 | 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 |
| 30.93 Ų | RDKit | |
| 30.7 Ų | chempirical lib | |
| LogP | -0.6496999999999999 | RDKit |
| -0.6497 | RDKit | |
| Molar Refractivity | 40.05000000000001 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...
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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 = 156.98 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12BNO3.
