[3-chloro-4-(ethylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 88791
• Molecular Formular: C9H11BClNO3
• Molecular Mass: 227.45254
• Monoisotopic Mass: 227.0520513
• SMILES: B(c1cc(c(cc1)C(=O)NCC)Cl)(O)O
• Canonical SMILES: CCNC(=O)c1ccc(cc1Cl)B(O)O
• InChI: InChI=1S/C9H11BClNO3/c1-2-12-9(13)7-4-3-6(10(14)15)5-8(7)11/h3-5,14-15H,2H2,1H3,(H,12,13)
• InChIKey: HJDYETAQUCUPFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-4-(ethylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-chloro-4-(ethylcarbamoyl)phenylboronic acid
• Synonyms: 3-Chloro-4-(N-ethylcarbamoyl)benzeneboronic acid 97%; 3-CHLORO-4-(N-ETHYLCARBAMOYL)BENZENEBORONIC ACID

Database IDs

• CAS Number: 850589-40-1
• MDL Number: MFCD07363767
• PubChem SID: 162075697
• PubChem CID: 44119416

CALCULATED PROPERTIES

• Acid pKa: 8.520531
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3974881
• LogD (pH = 7.4): 1.3663479
• Log P: 1.3979
• Molar Refractivity: 54.132 cm^3
• Polarizability: 21.989431 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%