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3-Aminophenylboronic Acid
CAS: 30418-59-8 | C6H8BNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
30418-59-8
Molecular Formula:
C6H8BNO2
Molecular Weight:
136.947 g/mol
Names and Synonyms:
3-Aminophenylboronic Acid
Boronic acid, B-(3-aminophenyl)-
Benzeneboronic acid, m-amino-
Boronic acid, (3-aminophenyl)-
B-(3-Aminophenyl)boronic acid
m-Aminobenzeneboronic acid
3-Aminophenylboronic acid
3-Aminobenzeneboronic acid
m-Aminophenylboronic acid
3-Aminophenyl(dihydroxy)borane
Identifiers:
SMILES:
Nc1cccc(B(O)O)c1
InChI:
InChI=1S/C6H8BNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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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
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 136.95 g/mol | Legacy Database |
cas-canonical-smile | OB(O)C=1C=CC=C(N)C1 None | Legacy Database |
cas-inchi | InChI=1S/C6H8BNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2 None | Legacy Database |
cas-inchi-key | InChIKey=JMZFEHDNIAQMNB-UHFFFAOYSA-N None | Legacy Database |
cas-name | 3-Aminophenylboronic acid None | Legacy Database |
LogP | -1.0514000000000003 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 136.947 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 137.064808896 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 3 count | RDKit |
Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 1 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 66.48 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 40.68000000000001 | RDKit |