[4-chloro-3-(pyrrolidine-1-carbonyl)phenyl]boronic acid

• ChemBase ID: 287608
• Molecular Formular: C11H13BClNO3
• Molecular Mass: 253.48982
• Monoisotopic Mass: 253.06770136
• SMILES: O=C(c1cc(B(O)O)ccc1Cl)N1CCCC1
• Canonical SMILES: OB(c1ccc(c(c1)C(=O)N1CCCC1)Cl)O
• InChI: InChI=1S/C11H13BClNO3/c13-10-4-3-8(12(16)17)7-9(10)11(15)14-5-1-2-6-14/h3-4,7,16-17H,1-2,5-6H2
• InChIKey: NSFDJLUUAWITQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-chloro-3-(pyrrolidine-1-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 4-chloro-3-(pyrrolidine-1-carbonyl)phenylboronic acid
• Synonyms: (4-Chloro-3-(pyrrolidine-1-carbonyl)phenyl)boronic acid; (5-Borono-2-chlorophenyl)carbonylpyrrolidine; 4-Chloro-3-(1-pyrrolidinylcarbonyl)benzeneboronic acid; 4-Chloro-3-(pyrrolidine-1-carbonyl)phenylboronic acid; 4-氯-3-(1-吡咯烷基羰基)苯硼酸

Database IDs

• CAS Number: 871332-75-1
• MDL Number: MFCD07783867
• PubChem SID: 180673139
• PubChem CID: 44886938

CALCULATED PROPERTIES

• Acid pKa: 8.608925
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.627164
• LogD (pH = 7.4): 1.6015898
• Log P: 1.6275
• Molar Refractivity: 61.8211 cm^3
• Polarizability: 24.93933 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-163°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%