[4-(ethylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 64379
• Molecular Formular: C9H12BNO3
• Molecular Mass: 193.00748
• Monoisotopic Mass: 193.09102365
• SMILES: B(c1ccc(C(=O)NCC)cc1)(O)O
• Canonical SMILES: CCNC(=O)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C9H12BNO3/c1-2-11-9(12)7-3-5-8(6-4-7)10(13)14/h3-6,13-14H,2H2,1H3,(H,11,12)
• InChIKey: DONAYSCOAAAZKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(ethylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(ethylcarbamoyl)phenylboronic acid
• Synonyms: 4-(N-Ethylaminocarbonyl)benzeneboronic acid; 4-(N-Ethylaminocarbonyl)phenylboronic acid

Database IDs

• CAS Number: 850568-12-6; 121177-82-0
• MDL Number: MFCD03411954
• PubChem SID: 162030118
• PubChem CID: 3411307

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.87955564
• LogD (pH = 7.4): 0.85337156
• Log P: 0.8799
• Molar Refractivity: 49.3272 cm^3
• Polarizability: 20.058273 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.598379

PROPERTIES

Physical Property

• Melting Point: 143-146°C

Safety Information

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

Product Information

• Purity: 98%