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

• ChemBase ID: 90016
• Molecular Formular: C11H15BClNO3
• Molecular Mass: 255.5057
• Monoisotopic Mass: 255.08335143
• SMILES: Clc1c(ccc(c1)B(O)O)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1Cl)B(O)O)CC
• InChI: InChI=1S/C11H15BClNO3/c1-3-14(4-2)11(15)9-6-5-8(12(16)17)7-10(9)13/h5-7,16-17H,3-4H2,1-2H3
• InChIKey: CRFVBNBIELTWGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-4-(diethylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-chloro-4-(diethylcarbamoyl)phenylboronic acid
• Synonyms: 3-CHLORO-4-(N,N-DIETHYLCARBAMOYL)PHENYLBORONIC ACID; 3-Chloro-4-(N,N-diethylcarbamoyl)benzeneboronic acid 98%

Database IDs

• CAS Number: 850589-48-9
• MDL Number: MFCD07363773
• PubChem SID: 162076871
• PubChem CID: 44119645

CALCULATED PROPERTIES

• Acid pKa: 8.5168085
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9864846
• LogD (pH = 7.4): 1.9550859
• Log P: 1.9869
• Molar Refractivity: 63.7773 cm^3
• Polarizability: 25.649826 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-152°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%