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Molecule
2-Aminoethoxydiphenyl Borate
CAS: 524-95-8 · C14H16BNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 524-95-8
- Molecular Formula
- C14H16BNO
- Molecular Mass
- 225.10 g/mol
Identifiers
CAS Registry Number
524-95-8
SMILES
NCCOB(c1ccccc1)c1ccccc1
InChI Key
BLZVCIGGICSWIG-UHFFFAOYSA-N
InChI
InChI=1S/C14H16BNO/c16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12,16H2
Names and Synonyms
- 2-Aminoethoxydiphenyl Borate Systematic Name
- Borinic acid, B,B-diphenyl-, 2-aminoethyl ester Synonym
- Borinic acid, diphenyl-, 2-aminoethyl ester Synonym
- Ethanol, 2-amino-, diphenylborinate (ester) Synonym
- B-(2-Aminoethoxy)diphenylborane Synonym
- 2-Aminoethoxydiphenylborane Synonym
- (2-Aminoethyloxy)diphenylborane Synonym
- 2-Aminoethyl diphenylborinate Synonym
- Naturstoffreagenz A Synonym
- NSC 17107 Synonym
- 2-APB Synonym
- 2-Aminoethoxydiphenyl borate Synonym
- 2-Diphenylboranyloxyethanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.10 g/mol | CAS Common Chemistry |
| 225.1 g/mol | RDKit | |
| 225.132494532 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Aminoethoxydiphenyl_borate | CAS Common Chemistry |
| Canonical SMILES | O(B(C=1C=CC=CC1)C=2C=CC=CC2)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C14H16BNO/c16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12,16H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BLZVCIGGICSWIG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 188-190 °C (decomp) | CAS Common Chemistry |
| Name | 2-Aminoethoxydiphenyl borate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 0.7675999999999994 | RDKit |
| 0.7676 | RDKit | |
| Molar Refractivity | 72.91240000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 225.098 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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.
External Resources
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MW = 225.10 g/mol. Edit any field — others recompute live.
