(3,5-difluoro-2-methoxyphenyl)boronic acid

• ChemBase ID: 93730
• Molecular Formular: C7H7BF2O3
• Molecular Mass: 187.9364864
• Monoisotopic Mass: 188.04563092
• SMILES: Fc1cc(cc(c1OC)B(O)O)F
• Canonical SMILES: COc1c(F)cc(cc1B(O)O)F
• InChI: InChI=1S/C7H7BF2O3/c1-13-7-5(8(11)12)2-4(9)3-6(7)10/h2-3,11-12H,1H3
• InChIKey: JXQHRWOUVJRCSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-difluoro-2-methoxyphenyl)boronic acid
• IUPAC Traditional name: 3,5-difluoro-2-methoxyphenylboronic acid
• Synonyms: 3,5-Difluoro-2-methoxybenzeneboronic acid; 3,5-Difluoro-2-methoxyphenylboronic acid; 3,5-Difluoro-2-methoxybenzeneboronic acid; 3,5-DIFLUORO-2-METHOXYPHENYLBORONIC ACID; 3,5-二氟-2-甲氧基苯硼酸

Database IDs

• CAS Number: 737000-76-9
• EC Number: 000-000-0
• MDL Number: MFCD03095353
• PubChem SID: 162080396
• PubChem CID: 2734607

CALCULATED PROPERTIES

• Acid pKa: 8.104688
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.665028
• LogD (pH = 7.4): 1.5882273
• Log P: 1.6661
• Molar Refractivity: 37.4995 cm^3
• Polarizability: 15.603454 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-115°C; 112-115°C

Safety Information

• Storage Warning: Irritant/Store under Argon/Store at -20°C
• 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: 97%; 98%