[3-(dimethylcarbamoyl)-5-fluorophenyl]boronic acid

• ChemBase ID: 97972
• Molecular Formular: C9H11BFNO3
• Molecular Mass: 210.9979432
• Monoisotopic Mass: 211.08160184
• SMILES: B(c1cc(cc(c1)C(=O)N(C)C)F)(O)O
• Canonical SMILES: Fc1cc(cc(c1)C(=O)N(C)C)B(O)O
• InChI: InChI=1S/C9H11BFNO3/c1-12(2)9(13)6-3-7(10(14)15)5-8(11)4-6/h3-5,14-15H,1-2H3
• InChIKey: PSLVFPXQNCQCCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(dimethylcarbamoyl)-5-fluorophenyl]boronic acid
• IUPAC Traditional name: 3-(dimethylcarbamoyl)-5-fluorophenylboronic acid
• Synonyms: 3-Borono-N,N-dimethyl-5-fluorobenzamide; 3-(Dimethylcarbamoyl)-5-fluorobenzeneboronic acid 98%

Database IDs

• CAS Number: 874219-39-3
• MDL Number: MFCD08235056
• PubChem SID: 162084449
• PubChem CID: 44717543

CALCULATED PROPERTIES

• Acid pKa: 8.443918
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.92290866
• LogD (pH = 7.4): 0.8860159
• Log P: 0.9234
• Molar Refractivity: 49.6917 cm^3
• Polarizability: 19.795961 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-113°C

Safety Information

• Storage Warning: Harmful/Irritant/Moisture Sensitive/Store under Argon/Keep Cold