(4-aminophenyl)boronic acid hydrochloride

• ChemBase ID: 74662
• Molecular Formular: C6H9BClNO2
• Molecular Mass: 173.40516
• Monoisotopic Mass: 173.04148661
• SMILES: Nc1ccc(cc1)B(O)O.Cl
• Canonical SMILES: OB(c1ccc(cc1)N)O.Cl
• InChI: InChI=1S/C6H8BNO2.ClH/c8-6-3-1-5(2-4-6)7(9)10;/h1-4,9-10H,8H2;1H
• InChIKey: QBYGJJSFMOVYOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-aminophenyl)boronic acid hydrochloride
• IUPAC Traditional name: 4-aminophenylboronic acid hydrochloride
• Synonyms: 4-Boronoaniline hydrochloride; 4-Aminobenzeneboronic acid hydrochloride; 4-Aminophenylboronic acid hydrochloride; 4-AMINOPHENYLBORONIC ACID HYDROCHLORIDE; (4-Aminophenyl)boronic acid hydrochloride; 4-Aminophenylboronic acid hydrochloride; 4-Aminobenzeneboronic acid hydrochloride; 4-氨基苯硼酸 盐酸盐; 4-氨苯基硼酸 盐酸盐

Database IDs

• CAS Number: 80460-73-7
• MDL Number: MFCD03092924; MFCD03001333
• PubChem SID: 162039581
• PubChem CID: 2734614

CALCULATED PROPERTIES

• Acid pKa: 9.106702
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.8550787
• LogD (pH = 7.4): 0.84817743
• Log P: 0.8566
• Molar Refractivity: 35.3039 cm^3
• Polarizability: 14.671749 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-132°C; 141-143°C; 195-200 °C

Safety Information

• Storage Warning: Hygroscopic; Irritant/Moisture Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 94%; 97%; 98%
• Linear Formula: C6H8BNO2 · HCl

DETAILS

Sigma Aldrich - 716200

General description
May contain varying amounts of anhydride
Application
Reactant for:
• Preparation of chromen-4-ones as DNA-dependent protein kinase inhibitors1

Sigma Aldrich - 708887

General description
May contain varying amounts of anhydride
Packaging
1 g in glass bottle
250 mg in glass bottle
Application
Reactant for:
• Preparation of chromen-4-ones as DNA-dependent protein kinase inhibitors1