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Molecule
(4-(Morpholine-4-Carbonyl)Phenyl)Boronic Acid
CAS: 389621-84-5 · C11H14BNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 389621-84-5
- Molecular Formula
- C11H14BNO4
- Molecular Mass
- 235.05 g/mol
Identifiers
CAS Registry Number
389621-84-5
SMILES
O=C(c1ccc(B(O)O)cc1)N1CCOCC1
InChI Key
KMNLIQJXZPBCDU-UHFFFAOYSA-N
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
Names and Synonyms
- (4-(Morpholine-4-Carbonyl)Phenyl)Boronic Acid Synonym
- Boronic acid, B-[4-(4-morpholinylcarbonyl)phenyl]- Synonym
- Boronic acid, [4-(4-morpholinylcarbonyl)phenyl]- Synonym
- B-[4-(4-Morpholinylcarbonyl)phenyl]boronic acid Synonym
- [4-[(Morpholin-4-yl)carbonyl]phenyl]boronic acid Synonym
- (4-Morpholinocarbonylphenyl)boronic acid Synonym
- 4-(Morpholinocarbonyl)benzeneboronic acid Synonym
- (4-(Morpholine-4-carbonyl)phenyl)boronic acid Synonym
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 | |
| 235.048 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 |
| 69.77 Ų | chempirical lib | |
| LogP | -1.1611999999999998 | RDKit |
| -1.1612 | RDKit | |
| Molar Refractivity | 62.99010000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 235.046 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
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MW = 235.05 g/mol. Edit any field — others recompute live.
