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Molecule
Boronic Acid, B-[3-(Aminomethyl)Phenyl]-, Hydrochloride (1:1)
CAS: 352525-94-1 · C7H11BClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 352525-94-1
- Molecular Formula
- C7H11BClNO2
- Molecular Mass
- 187.44 g/mol
Identifiers
CAS Registry Number
352525-94-1
SMILES
Cl.NCc1cccc(B(O)O)c1
InChI Key
NPTBTFRGCBFYPZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H10BNO2.ClH/c9-5-6-2-1-3-7(4-6)8(10)11;/h1-4,10-11H,5,9H2;1H
Names and Synonyms
- Boronic Acid, B-[3-(Aminomethyl)Phenyl]-, Hydrochloride (1:1) Synonym
- Boronic acid, B-[3-(aminomethyl)phenyl]-, hydrochloride (1:1) Synonym
- Boronic acid, [3-(aminomethyl)phenyl]-, hydrochloride Synonym
- (3-Aminomethylphenyl)boronic acid hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.44 g/mol | CAS Common Chemistry |
| 187.435 g/mol | RDKit | |
| 187.43 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OB(O)C1=CC=CC(=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H10BNO2.ClH/c9-5-6-2-1-3-7(4-6)8(10)11;/h1-4,10-11H,5,9H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=NPTBTFRGCBFYPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Boronic acid, B-[3-(aminomethyl)phenyl]-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.48 Ų | RDKit |
| LogP | -0.7531000000000003 | RDKit |
| -0.7531 | RDKit | |
| Molar Refractivity | 51.40700000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 187.05713667199998 g/mol | RDKit |
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
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120
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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 = 187.44 g/mol. Edit any field — others recompute live.
