{4-fluoro-3-[2-(formyloxy)ethyl]phenyl}boronic acid

• ChemBase ID: 298180
• Molecular Formular: C9H10BFO4
• Molecular Mass: 211.9827032
• Monoisotopic Mass: 212.06561742
• SMILES: B(c1ccc(c(c1)CCOC=O)F)(O)O
• Canonical SMILES: OB(c1ccc(c(c1)CCOC=O)F)O
• InChI: InChI=1S/C9H10BFO4/c11-9-2-1-8(10(13)14)5-7(9)3-4-15-6-12/h1-2,5-6,13-14H,3-4H2
• InChIKey: VQNFWDAORNTUNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-fluoro-3-[2-(formyloxy)ethyl]phenyl}boronic acid
• IUPAC Traditional name: 4-fluoro-3-[2-(formyloxy)ethyl]phenylboronic acid
• Synonyms: Ethyl 5-borono-2-fluorobenzoate; 3-Ethoxycarbonyl-4-fluorobenzeneboronic acid; 3-乙氧基羰基-4-氟苯硼酸

Database IDs

• CAS Number: 874219-36-0
• MDL Number: MFCD08061836
• PubChem SID: 180683711
• PubChem CID: 73995376

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.773968
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5231702
• LogD (pH = 7.4): 1.5055159
• Log P: 1.5234
• Molar Refractivity: 47.0518 cm^3
• Polarizability: 19.584032 Å^3
• Polar Surface Area: 66.76 Å^2

PROPERTIES

Physical Property

• Melting Point: 149-152°C

Safety Information

• 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: 98%