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Molecule
Benzoic Acid, 3-Amino-4-Borono-, 1-Methyl Ester, Hydrochloride (1:1)
CAS: 380430-55-7 · C8H11BClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 380430-55-7
- Molecular Formula
- C8H11BClNO4
- Molecular Mass
- 231.44 g/mol
Identifiers
CAS Registry Number
380430-55-7
SMILES
COC(=O)c1ccc(B(O)O)c(N)c1.Cl
InChI Key
IDUSDMZTKZZVAW-UHFFFAOYSA-N
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
Names and Synonyms
- Benzoic Acid, 3-Amino-4-Borono-, 1-Methyl Ester, Hydrochloride (1:1) Synonym
- Benzoic acid, 3-amino-4-borono-, 1-methyl ester, hydrochloride (1:1) Synonym
- Benzoic acid, 3-amino-4-borono-, 1-methyl ester, hydrochloride Synonym
- 2-Amino-4-(methoxycarbonyl)benzeneboronic acid hydrochloride Synonym
- [2-Amino-4-(methoxycarbonyl)phenyl]boronic acid hydrochloride Synonym
- 2-Amino-4-(carbomethoxy)phenylboronic acid hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.44 g/mol | CAS Common Chemistry |
| 231.44400000000002 g/mol | RDKit | |
| 231.444 g/mol | RDKit | |
| 231.439 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 231.046965912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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 = 231.44 g/mol. Edit any field — others recompute live.
