[3-fluoro-4-(2-formamidopropyl)phenyl]boronic acid

• ChemBase ID: 298428
• Molecular Formular: C10H13BFNO3
• Molecular Mass: 225.0245232
• Monoisotopic Mass: 225.0972519
• SMILES: B(c1ccc(c(c1)F)CC(C)NC=O)(O)O
• Canonical SMILES: O=CNC(Cc1ccc(cc1F)B(O)O)C
• InChI: InChI=1S/C10H13BFNO3/c1-7(13-6-14)4-8-2-3-9(11(15)16)5-10(8)12/h2-3,5-7,15-16H,4H2,1H3,(H,13,14)
• InChIKey: IOHYMJRJXXFCAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-4-(2-formamidopropyl)phenyl]boronic acid
• IUPAC Traditional name: 3-fluoro-4-(2-formamidopropyl)phenylboronic acid
• Synonyms: 3-Fluoro-4-(isopropylaminocarbonyl)phenylboronic acid; 3-Fluoro-4-(isopropylcarbamoyl)benzeneboronic acid; 3-氟-4-(异丙基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 874289-16-4
• MDL Number: MFCD08436040
• PubChem SID: 180683959
• PubChem CID: 73995581

CALCULATED PROPERTIES

• Acid pKa: 8.584808
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2861447
• LogD (pH = 7.4): 1.2591559
• Log P: 1.2865
• Molar Refractivity: 53.4204 cm^3
• Polarizability: 21.824049 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-139°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%