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Molecule
(3-Aminophenyl)Boronic Acid Hemisulfate
CAS: 66472-86-4 · C6H10BNO6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66472-86-4
- Molecular Formula
- C6H10BNO6S
- Molecular Mass
- 235.03 g/mol
Identifiers
CAS Registry Number
66472-86-4
SMILES
Nc1cccc(B(O)O)c1.O=S(=O)(O)O
InChI Key
XMVGYYBQCXVVHU-UHFFFAOYSA-N
InChI
InChI=1S/C6H8BNO2.H2O4S/c8-6-3-1-2-5(4-6)7(9)10;1-5(2,3)4/h1-4,9-10H,8H2;(H2,1,2,3,4)
Names and Synonyms
- (3-Aminophenyl)Boronic Acid Hemisulfate Synonym
- Boronic acid, B-(3-aminophenyl)-, sulfate (2:1) Synonym
- Boronic acid, (3-aminophenyl)-, sulfate (2:1) Synonym
- (m-Aminophenyl)boronic acid hemisulfate Synonym
- (3-Aminophenyl)boronic acid hemisulfate Synonym
- (3-Aminophenyl)boric acid hemisulfate Synonym
- Bis[3-dihydroxyboranyl)benzenaminium] sulfate Synonym
- (3-Aminophenyl)boronic acid sulfate (2:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.03 g/mol | CAS Common Chemistry |
| 235.026 g/mol | RDKit | |
| 235.03218844 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)O.OB(O)C=1C=CC=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8BNO2.H2O4S/c8-6-3-1-2-5(4-6)7(9)10;1-5(2,3)4/h1-4,9-10H,8H2;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=XMVGYYBQCXVVHU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (3-Aminophenyl)boronic acid hemisulfate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 141.08 Ų | RDKit |
| LogP | -1.7041999999999993 | RDKit |
| -1.7042 | RDKit | |
| Molar Refractivity | 54.857400000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 235.017 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 235.03 g/mol. Edit any field — others recompute live.
