[4-(diethylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 32819
• Molecular Formular: C11H16BNO3
• Molecular Mass: 221.06064
• Monoisotopic Mass: 221.12232378
• SMILES: c1(ccc(cc1)C(=O)N(CC)CC)B(O)O
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)B(O)O)CC
• InChI: InChI=1S/C11H16BNO3/c1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16/h5-8,15-16H,3-4H2,1-2H3
• InChIKey: ZCGVBHIMRVYWOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(diethylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(diethylcarbamoyl)phenylboronic acid
• Synonyms: 4-(Diethylcarbamoyl)benzeneboronic acid 98%; 4-(N,N-Diethylaminocarbonyl)phenylboronic acid

Database IDs

• CAS Number: 389621-80-1
• MDL Number: MFCD03411949
• PubChem SID: 160996126
• PubChem CID: 2773375

CALCULATED PROPERTIES

• Acid pKa: 8.59458
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4685527
• LogD (pH = 7.4): 1.4421455
• Log P: 1.4689
• Molar Refractivity: 58.9725 cm^3
• Polarizability: 23.733152 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-142°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 98%