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

• ChemBase ID: 143282
• Molecular Formular: C6H8BClFNO2
• Molecular Mass: 191.3956232
• Monoisotopic Mass: 191.0320648
• SMILES: B(c1ccc(c(c1)F)N)(O)O.Cl
• Canonical SMILES: OB(c1ccc(c(c1)F)N)O.Cl
• InChI: InChI=1S/C6H7BFNO2.ClH/c8-5-3-4(7(10)11)1-2-6(5)9;/h1-3,10-11H,9H2;1H
• InChIKey: NXCNVCKJELIVDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-amino-3-fluorophenyl)boronic acid hydrochloride
• IUPAC Traditional name: 4-amino-3-fluorophenylboronic acid hydrochloride
• Synonyms: 4-Amino-3-fluorophenylboronic acid hydrochloride; 4-氨基-3-氟苯硼酸 盐酸盐

Database IDs

• CAS Number: 1256355-32-4
• MDL Number: MFCD11867880
• PubChem SID: 162237503
• PubChem CID: 46738020

CALCULATED PROPERTIES

• Acid pKa: 8.939262
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.9959193
• LogD (pH = 7.4): 0.98379767
• Log P: 0.9961
• Molar Refractivity: 35.5203 cm^3
• Polarizability: 14.395858 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-160 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C6H8BClFNO2

DETAILS

Sigma Aldrich - 719382

Packaging
1 g in glass bottle
250 mg in glass bottle