{3-chloro-4-[(propan-2-yl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 90014
• Molecular Formular: C10H13BClNO3
• Molecular Mass: 241.47912
• Monoisotopic Mass: 241.06770136
• SMILES: Clc1c(ccc(c1)B(O)O)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1ccc(cc1Cl)B(O)O)C
• InChI: InChI=1S/C10H13BClNO3/c1-6(2)13-10(14)8-4-3-7(11(15)16)5-9(8)12/h3-6,15-16H,1-2H3,(H,13,14)
• InChIKey: PYRWTKHEGQSOAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-chloro-4-[(propan-2-yl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-chloro-4-(isopropylcarbamoyl)phenylboronic acid
• Synonyms: 3-CHLORO-4-(N-ISOPROPYLCARBAMOYL)PHENYLBORONIC ACID; (3-Chloro-4-(isopropylcarbamoyl)phenyl)boronic acid; 3-Chloro-4-(N-isopropylcarbamoyl)benzeneboronic acid 98%

Database IDs

• CAS Number: 1034102-06-1; 850589-41-2
• MDL Number: MFCD07363768
• PubChem SID: 162076869
• PubChem CID: 44119644

CALCULATED PROPERTIES

• Acid pKa: 8.519994
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8105876
• LogD (pH = 7.4): 1.7794102
• Log P: 1.811
• Molar Refractivity: 58.5508 cm^3
• Polarizability: 23.818604 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-190°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%; 98%