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1-Methyl 3-Amino-5-Boronobenzoate
CAS: 380430-56-8 | C8H10BNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
380430-56-8
Molecular Formula:
C8H10BNO4
Molecular Mass:
194.98 g/mol
Names and Synonyms:
1-Methyl 3-Amino-5-Boronobenzoate
Benzoic acid, 3-amino-5-borono-, 1-methyl ester
1-Methyl 3-amino-5-boronobenzoate
3-Amino-5-carbomethoxyphenylboronic acid
3-Amino-5-methoxycarbonylphenylboronic acid
Identifiers:
SMILES:
COC(=O)c1cc(N)cc(B(O)O)c1
InChI:
InChI=1S/C8H10BNO4/c1-14-8(11)5-2-6(9(12)13)4-7(10)3-5/h2-4,12-13H,10H2,1H3
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 | 194.98 g/mol | CAS Common Chemistry |
| 194.98300000000003 g/mol | RDKit | |
| 195.0702882 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C=C(N)C=C(C1)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H10BNO4/c1-14-8(11)5-2-6(9(12)13)4-7(10)3-5/h2-4,12-13H,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KIMYGVGIHRLQGZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methyl 3-amino-5-boronobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.78 Ų | RDKit |
| LogP | -1.2648000000000004 | RDKit |
| Molar Refractivity | 52.019500000000015 | RDKit |
