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Benzoic Acid, 3-Amino-4-Borono-, 1-Methyl Ester, Hydrochloride (1:1)
CAS: 380430-55-7 | C8H11BClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
380430-55-7
Molecular Formula:
C8H11BClNO4
Molecular Mass:
231.44 g/mol
Names and Synonyms:
Benzoic Acid, 3-Amino-4-Borono-, 1-Methyl Ester, Hydrochloride (1:1)
Benzoic acid, 3-amino-4-borono-, 1-methyl ester, hydrochloride (1:1)
Benzoic acid, 3-amino-4-borono-, 1-methyl ester, hydrochloride
2-Amino-4-(methoxycarbonyl)benzeneboronic acid hydrochloride
[2-Amino-4-(methoxycarbonyl)phenyl]boronic acid hydrochloride
2-Amino-4-(carbomethoxy)phenylboronic acid hydrochloride
Identifiers:
SMILES:
COC(=O)c1ccc(B(O)O)c(N)c1.Cl
InChI:
InChI=1S/C8H10BNO4.ClH/c1-14-8(11)5-2-3-6(9(12)13)7(10)4-5;/h2-4,12-13H,10H2,1H3;1H
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 | 231.44 g/mol | CAS Common Chemistry |
| 231.44400000000002 g/mol | RDKit | |
| 231.046965912 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OC)C1=CC=C(B(O)O)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H10BNO4.ClH/c1-14-8(11)5-2-3-6(9(12)13)7(10)4-5;/h2-4,12-13H,10H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=IDUSDMZTKZZVAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 3-amino-4-borono-, 1-methyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | -0.843 | RDKit |
| Molar Refractivity | 59.26750000000002 | RDKit |
