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Molecule
1-(Phenylmethyl) 3-Boronobenzoate
CAS: 380430-52-4 · C14H13BO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 380430-52-4
- Molecular Formula
- C14H13BO4
- Molecular Mass
- 256.07 g/mol
Identifiers
CAS Registry Number
380430-52-4
SMILES
O=C(OCc1ccccc1)c1cccc(B(O)O)c1
InChI Key
JJEBLYAGYRLJRG-UHFFFAOYSA-N
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
Names and Synonyms
- 1-(Phenylmethyl) 3-Boronobenzoate Synonym
- Benzoic acid, 3-borono-, 1-(phenylmethyl) ester Synonym
- 1-(Phenylmethyl) 3-boronobenzoate Synonym
- 3-(Benzyloxycarbonyl)phenylboronic acid Synonym
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 |
| 0.7234 | RDKit | |
| Molar Refractivity | 71.82910000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 256.064 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 256.07 g/mol. Edit any field — others recompute live.
