{4-chloro-3-[2-(N-methylformamido)ethyl]phenyl}boronic acid

• ChemBase ID: 298380
• Molecular Formular: C10H13BClNO3
• Molecular Mass: 241.47912
• Monoisotopic Mass: 241.06770136
• SMILES: B(c1ccc(c(c1)CCN(C)C=O)Cl)(O)O
• Canonical SMILES: OB(c1ccc(c(c1)CCN(C=O)C)Cl)O
• InChI: InChI=1S/C10H13BClNO3/c1-13(7-14)5-4-8-6-9(11(15)16)2-3-10(8)12/h2-3,6-7,15-16H,4-5H2,1H3
• InChIKey: DTTFBBRHSJQAFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-chloro-3-[2-(N-methylformamido)ethyl]phenyl}boronic acid
• IUPAC Traditional name: 4-chloro-3-[2-(N-methylformamido)ethyl]phenylboronic acid
• Synonyms: 4-Chloro-3-(n-propylaminocarbonyl)phenylboronic acid; N-n-Propyl 5-borono-2-chlorobenzamide; 4-Chloro-3-(n-propylcarbamoyl)benzeneboronic acid; 4-氯-3-(正丙基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 871332-93-3
• MDL Number: MFCD07783885
• PubChem SID: 180683911
• PubChem CID: 73995544

CALCULATED PROPERTIES

• Acid pKa: 8.717426
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4981382
• LogD (pH = 7.4): 1.4780864
• Log P: 1.4984
• Molar Refractivity: 58.4867 cm^3
• Polarizability: 24.01643 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237-239°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: 98%