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Molecule
2-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Aniline
CAS: 191171-55-8 · C12H18BNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 191171-55-8
- Molecular Formula
- C12H18BNO2
- Molecular Mass
- 219.09299999999996 g/mol
Identifiers
CAS Registry Number
191171-55-8
SMILES
CC1(C)OB(c2ccccc2N)OC1(C)C
InChI Key
ZCJRWQDZPIIYLM-UHFFFAOYSA-N
InChI
InChI=1S/C12H18BNO2/c1-11(2)12(3,4)16-13(15-11)9-7-5-6-8-10(9)14/h5-8H,14H2,1-4H3
Names and Synonyms
- 2-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Aniline Systematic Name
- Benzenamine, 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- Synonym
- 2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzenamine Synonym
- 2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenylamine Synonym
- 2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline Synonym
- 2-(2-Aminophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane Synonym
- 2-(Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | O1B(OC(C)(C)C1(C)C)C=2C=CC=CC2N | CAS Common Chemistry |
| InChI | InChI=1S/C12H18BNO2/c1-11(2)12(3,4)16-13(15-11)9-7-5-6-8-10(9)14/h5-8H,14H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZCJRWQDZPIIYLM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67-68 °C | CAS Common Chemistry |
| Name | 2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline | CAS Common Chemistry |
| Molecular Mass | 219.09299999999996 g/mol | RDKit |
| 219.14305921599998 g/mol | RDKit | |
| 219.093 g/mol | RDKit | |
| 219.091 g/mol | chempirical lib | |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.480000000000004 Ų | RDKit |
| 44.48 Ų | RDKit | |
| LogP | 1.5679999999999998 | RDKit |
| 1.568 | RDKit | |
| Molar Refractivity | 66.57040000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 219.09 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
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MW = 219.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18BNO2.
