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

• ChemBase ID: 96899
• Molecular Formular: C9H11BFNO3
• Molecular Mass: 210.9979432
• Monoisotopic Mass: 211.08160184
• SMILES: B(c1ccc(c(c1)F)C(=O)N(C)C)(O)O
• Canonical SMILES: CN(C(=O)c1ccc(cc1F)B(O)O)C
• InChI: InChI=1S/C9H11BFNO3/c1-12(2)9(13)7-4-3-6(10(14)15)5-8(7)11/h3-5,14-15H,1-2H3
• InChIKey: KEZPQOGKDGNRHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(dimethylcarbamoyl)-3-fluorophenyl]boronic acid
• IUPAC Traditional name: 4-(dimethylcarbamoyl)-3-fluorophenylboronic acid
• Synonyms: 4-(Dimethylcarbamoyl)-3-fluorobenzeneboronic acid 98%

Database IDs

• CAS Number: 874289-13-1
• MDL Number: MFCD08436060
• PubChem SID: 162083543
• PubChem CID: 44717474

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.9229344
• LogD (pH = 7.4): 0.88788897
• Log P: 0.9234
• Molar Refractivity: 49.6917 cm^3
• Polarizability: 19.798042 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.467199
• H Acceptors: 3
• H Donor: 2

PROPERTIES

Physical Property

• Melting Point: 147-149°C

Safety Information

• Storage Warning: Irritant/Keep Cold