2-[3-(dihydroxyboranyl)-5-fluorophenoxy]acetic acid

• ChemBase ID: 98079
• Molecular Formular: C8H8BFO5
• Molecular Mass: 213.9555232
• Monoisotopic Mass: 214.04488198
• SMILES: B(c1cc(cc(c1)F)OCC(=O)O)(O)O
• Canonical SMILES: OC(=O)COc1cc(F)cc(c1)B(O)O
• InChI: InChI=1S/C8H8BFO5/c10-6-1-5(9(13)14)2-7(3-6)15-4-8(11)12/h1-3,13-14H,4H2,(H,11,12)
• InChIKey: AZIUTOMDLIOGHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(dihydroxyboranyl)-5-fluorophenoxy]acetic acid
• IUPAC Traditional name: 3-(dihydroxyboranyl)-5-fluorophenoxyacetic acid
• Synonyms: 3-Carboxymethoxy-5-fluorophenylboronic acid; 2-(3-Borono-5-fluorophenoxy)acetic acid; 3-Carboxymethoxy-5-fluorobenzeneboronic acid; 2-(3-Borono-5-fluorophenoxy)acetic acid; 3-(Carboxymethoxy)-5-fluorobenzeneboronic acid 96%; 3-羧基甲氧基-5-氟苯硼酸

Database IDs

• CAS Number: 913835-56-0
• MDL Number: MFCD08436015
• PubChem SID: 162084545
• PubChem CID: 44717594

CALCULATED PROPERTIES

• Acid pKa: 2.7469335
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.637411
• LogD (pH = 7.4): -2.6022336
• Log P: 1.0684
• Molar Refractivity: 43.3677 cm^3
• Polarizability: 18.290934 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230-232°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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: 96%