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1-(Phenylmethyl) 3-Boronobenzoate
CAS: 380430-52-4 | C14H13BO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
380430-52-4
Molecular Formula:
C14H13BO4
Molecular Mass:
256.07 g/mol
Names and Synonyms:
1-(Phenylmethyl) 3-Boronobenzoate
Benzoic acid, 3-borono-, 1-(phenylmethyl) ester
1-(Phenylmethyl) 3-boronobenzoate
3-(Benzyloxycarbonyl)phenylboronic acid
Identifiers:
SMILES:
O=C(OCc1ccccc1)c1cccc(B(O)O)c1
InChI:
InChI=1S/C14H13BO4/c16-14(19-10-11-5-2-1-3-6-11)12-7-4-8-13(9-12)15(17)18/h1-9,17-18H,10H2
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 | 256.07 g/mol | CAS Common Chemistry |
| 256.066 g/mol | RDKit | |
| 256.090689296 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)C=2C=CC=C(C2)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H13BO4/c16-14(19-10-11-5-2-1-3-6-11)12-7-4-8-13(9-12)15(17)18/h1-9,17-18H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JJEBLYAGYRLJRG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Phenylmethyl) 3-boronobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 0.7233999999999998 | RDKit |
| Molar Refractivity | 71.82910000000003 | RDKit |
