[2-(aminomethyl)-5-fluorophenyl]boronic acid hydrochloride

• ChemBase ID: 94972
• Molecular Formular: C7H10BClFNO2
• Molecular Mass: 205.4222032
• Monoisotopic Mass: 205.04771487
• SMILES: NCc1c(cc(cc1)F)B(O)O.Cl
• Canonical SMILES: NCc1ccc(cc1B(O)O)F.Cl
• InChI: InChI=1S/C7H9BFNO2.ClH/c9-6-2-1-5(4-10)7(3-6)8(11)12;/h1-3,11-12H,4,10H2;1H
• InChIKey: URBGTEWFXWJWPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(aminomethyl)-5-fluorophenyl]boronic acid hydrochloride
• IUPAC Traditional name: 2-(aminomethyl)-5-fluorophenylboronic acid hydrochloride
• Synonyms: 2-(Aminomethyl)-5-fluorobenzeneboronic acid hydrochloride; 2-Aminomethyl-5-fluorophenylboronic acid hydrochloride; 2-Borono-4-fluorobenzylamine hydrochloride; 2-Aminomethyl-5-fluorobenzeneboronic acid hydrochloride; 2-氨基甲基-5-氟苯硼酸盐酸盐

Database IDs

• CAS Number: 850568-03-5
• MDL Number: MFCD04115666
• PubChem SID: 162081624
• PubChem CID: 2782819

CALCULATED PROPERTIES

• Acid pKa: 8.099729
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.0348084
• LogD (pH = 7.4): -0.3702224
• Log P: 0.09443599
• Molar Refractivity: 39.2933 cm^3
• Polarizability: 16.581606 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-158°C; 152-158°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%