[2-(aminomethyl)-4-fluorophenyl]boronic acid hydrochloride

• ChemBase ID: 298286
• Molecular Formular: C7H10BClFNO2
• Molecular Mass: 205.4222032
• Monoisotopic Mass: 205.04771487
• SMILES: B(c1ccc(cc1CN)F)(O)O.Cl
• Canonical SMILES: NCc1cc(F)ccc1B(O)O.Cl
• InChI: InChI=1S/C7H9BFNO2.ClH/c9-6-1-2-7(8(11)12)5(3-6)4-10;/h1-3,11-12H,4,10H2;1H
• InChIKey: IWBXNXDYMQDTHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(aminomethyl)-4-fluorophenyl]boronic acid hydrochloride
• IUPAC Traditional name: 2-(aminomethyl)-4-fluorophenylboronic acid hydrochloride
• Synonyms: 2-Aminomethyl-4-fluorophenylboronic acid hydrochloride; 2-Borono-5-fluorobenzylamine hydrochloride; 2-Aminomethyl-4-fluorobenzeneboronic acid hydrochloride; 2-AMINOMETHYL-4-FLUOROPHENYLBORONIC ACID, HCL; 2-氨甲基-4-氟苯硼酸盐酸盐

Database IDs

• CAS Number: 850568-02-4
• MDL Number: MFCD04973742
• PubChem SID: 180683817
• PubChem CID: 44886926

CALCULATED PROPERTIES

• Acid pKa: 8.189932
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.9765888
• LogD (pH = 7.4): -0.27534723
• Log P: 0.26254004
• Molar Refractivity: 39.2933 cm^3
• Polarizability: 16.580818 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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%