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(4-(Morpholine-4-Carbonyl)Phenyl)Boronic Acid
CAS: 389621-84-5 | C11H14BNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
389621-84-5
Molecular Formula:
C11H14BNO4
Molecular Mass:
235.05 g/mol
Names and Synonyms:
(4-(Morpholine-4-Carbonyl)Phenyl)Boronic Acid
Boronic acid, B-[4-(4-morpholinylcarbonyl)phenyl]-
Boronic acid, [4-(4-morpholinylcarbonyl)phenyl]-
B-[4-(4-Morpholinylcarbonyl)phenyl]boronic acid
[4-[(Morpholin-4-yl)carbonyl]phenyl]boronic acid
(4-Morpholinocarbonylphenyl)boronic acid
4-(Morpholinocarbonyl)benzeneboronic acid
(4-(Morpholine-4-carbonyl)phenyl)boronic acid
Identifiers:
SMILES:
O=C(c1ccc(B(O)O)cc1)N1CCOCC1
InChI:
InChI=1S/C11H14BNO4/c14-11(13-5-7-17-8-6-13)9-1-3-10(4-2-9)12(15)16/h1-4,15-16H,5-8H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.05 g/mol | CAS Common Chemistry |
| 235.04799999999994 g/mol | RDKit | |
| 235.101588328 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)B(O)O)N2CCOCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14BNO4/c14-11(13-5-7-17-8-6-13)9-1-3-10(4-2-9)12(15)16/h1-4,15-16H,5-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KMNLIQJXZPBCDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (4-(Morpholine-4-carbonyl)phenyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.0 Ų | RDKit |
| LogP | -1.1611999999999998 | RDKit |
| Molar Refractivity | 62.99010000000003 | RDKit |
