(3-amino-4-chlorophenyl)boronic acid hydrochloride

• ChemBase ID: 76517
• Molecular Formular: C6H8BCl2NO2
• Molecular Mass: 207.85022
• Monoisotopic Mass: 207.00251426
• SMILES: B(c1cc(c(cc1)Cl)N)(O)O.Cl
• Canonical SMILES: OB(c1ccc(c(c1)N)Cl)O.Cl
• InChI: InChI=1S/C6H7BClNO2.ClH/c8-5-2-1-4(7(10)11)3-6(5)9;/h1-3,10-11H,9H2;1H
• InChIKey: MTMLYYSBEQYCDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-amino-4-chlorophenyl)boronic acid hydrochloride
• IUPAC Traditional name: 3-amino-4-chlorophenylboronic acid hydrochloride
• Synonyms: 3-Amino-4-chlorobenzeneboronic acid hydrochloride 95%; (3-AMINO-4-CHLOROPHENYL)BORONIC ACID HYDROCHLORIDE; 3-Amino-4-chlorophenylboronic acid hydrochloride; 3-Amino-4-chlorobenzeneboronic acid hydrochloride; 3-氨基-4-氯苯硼酸盐酸盐

Database IDs

• CAS Number: 850568-45-5
• MDL Number: MFCD04115643
• PubChem SID: 162041421
• PubChem CID: 44118731

CALCULATED PROPERTIES

• Acid pKa: 8.758112
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3742974
• LogD (pH = 7.4): 1.356064
• Log P: 1.3746
• Molar Refractivity: 40.1087 cm^3
• Polarizability: 16.581232 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278-288°C; 278-288°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%