[3-(ethylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 88076
• Molecular Formular: C9H12BNO3
• Molecular Mass: 193.00748
• Monoisotopic Mass: 193.09102365
• SMILES: B(c1cc(ccc1)C(=O)NCC)(O)O
• Canonical SMILES: CCNC(=O)c1cccc(c1)B(O)O
• InChI: InChI=1S/C9H12BNO3/c1-2-11-9(12)7-4-3-5-8(6-7)10(13)14/h3-6,13-14H,2H2,1H3,(H,11,12)
• InChIKey: WMMRKCBSJZVRRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(ethylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(ethylcarbamoyl)phenylboronic acid
• Synonyms: 3-(N-Ethylaminocarbonyl)benzeneboronic acid; 3-(Ethylcarbamoyl)benzeneboronic acid 97%; 3-(N-ETHYLAMINOCARBONYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 850567-21-4
• MDL Number: MFCD04115689
• PubChem SID: 162075116
• PubChem CID: 3607123

CALCULATED PROPERTIES

• Acid pKa: 8.609148
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.879564
• LogD (pH = 7.4): 0.85400283
• Log P: 0.8799
• Molar Refractivity: 49.3272 cm^3
• Polarizability: 20.057478 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-116°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%