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N-[4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Phenyl]Formamide
CAS: 480424-94-0 | C13H18BNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
480424-94-0
Molecular Formula:
C13H18BNO3
Molecular Mass:
247.10 g/mol
Names and Synonyms:
N-[4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Phenyl]Formamide
Formamide, N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-
N-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide
Identifiers:
SMILES:
CC1(C)OB(c2ccc(N=CO)cc2)OC1(C)C
InChI:
InChI=1S/C13H18BNO3/c1-12(2)13(3,4)18-14(17-12)10-5-7-11(8-6-10)15-9-16/h5-9H,1-4H3,(H,15,16)
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 | 247.10 g/mol | CAS Common Chemistry |
| 247.10299999999998 g/mol | RDKit | |
| 247.13797383600001 g/mol | RDKit | |
| Canonical SMILES | O=CNC1=CC=C(C=C1)B2OC(C)(C)C(O2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H18BNO3/c1-12(2)13(3,4)18-14(17-12)10-5-7-11(8-6-10)15-9-16/h5-9H,1-4H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=CDYFHMUSLGPPMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.05 Ų | RDKit |
| LogP | 2.2036 | RDKit |
| Molar Refractivity | 72.93880000000004 | RDKit |
