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Molecule
1-Methyl 3-Amino-5-Boronobenzoate
CAS: 380430-56-8 · C8H10BNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 380430-56-8
- Molecular Formula
- C8H10BNO4
- Molecular Mass
- 194.98300000000003 g/mol
Identifiers
CAS Registry Number
380430-56-8
SMILES
COC(=O)c1cc(N)cc(B(O)O)c1
InChI Key
KIMYGVGIHRLQGZ-UHFFFAOYSA-N
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
Names and Synonyms
- 1-Methyl 3-Amino-5-Boronobenzoate Synonym
- Benzoic acid, 3-amino-5-borono-, 1-methyl ester Synonym
- 1-Methyl 3-amino-5-boronobenzoate Synonym
- 3-Amino-5-carbomethoxyphenylboronic acid Synonym
- 3-Amino-5-methoxycarbonylphenylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| 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 |
| Molecular Mass | 194.98300000000003 g/mol | RDKit |
| 195.0702882 g/mol | RDKit | |
| 194.983 g/mol | RDKit | |
| 194.981 g/mol | chempirical lib | |
| 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 |
| -1.2648 | RDKit | |
| Molar Refractivity | 52.019500000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 194.98 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 194.98 g/mol. Edit any field — others recompute live.
