(4,5-difluoro-2-methoxyphenyl)boronic acid

• ChemBase ID: 94011
• Molecular Formular: C7H7BF2O3
• Molecular Mass: 187.9364864
• Monoisotopic Mass: 188.04563092
• SMILES: O(c1c(cc(c(c1)F)F)B(O)O)C
• Canonical SMILES: COc1cc(F)c(cc1B(O)O)F
• InChI: InChI=1S/C7H7BF2O3/c1-13-7-3-6(10)5(9)2-4(7)8(11)12/h2-3,11-12H,1H3
• InChIKey: ISQCHQGYKNHYGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,5-difluoro-2-methoxyphenyl)boronic acid
• IUPAC Traditional name: 4,5-difluoro-2-methoxyphenylboronic acid
• Synonyms: 4,5-Difluoro-2-methoxybenzeneboronic acid; 4,5-Difluoro-2-methoxyphenylboronic acid; (4,5-Difluoro-2-methoxyphenyl)boronic acid; 4,5-二氟-2-甲氧基苯硼酸

Database IDs

• CAS Number: 870777-32-5
• MDL Number: MFCD08275291
• PubChem SID: 162080666; 24882671
• PubChem CID: 16217679

CALCULATED PROPERTIES

• Acid pKa: 8.29709
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6654114
• LogD (pH = 7.4): 1.614534
• Log P: 1.6661
• Molar Refractivity: 37.4995 cm^3
• Polarizability: 15.600476 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-180 °C(lit.); 175-180°C

Safety Information

• Storage Warning: Irritant/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C7H7BF2O3

DETAILS

Sigma Aldrich - 645184

Application
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle