formaldehyde; {2-chloro-4-[(4-methylphenyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 298607
• Molecular Formular: C15H15BClNO4
• Molecular Mass: 319.5479
• Monoisotopic Mass: 319.07826605
• SMILES: B(c1ccc(cc1Cl)C(=O)Nc1ccc(cc1)C)(O)O.C=O
• Canonical SMILES: Cc1ccc(cc1)NC(=O)c1ccc(c(c1)Cl)B(O)O.C=O
• InChI: InChI=1S/C14H13BClNO3.CH2O/c1-9-2-5-11(6-3-9)17-14(18)10-4-7-12(15(19)20)13(16)8-10;1-2/h2-8,19-20H,1H3,(H,17,18);1H2
• InChIKey: UGMSRQKVIXPGHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: formaldehyde; {2-chloro-4-[(4-methylphenyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 2-chloro-4-[(4-methylphenyl)carbamoyl]phenylboronic acid; formaldehyde
• Synonyms: 2-Chloro-4-(4-ethoxyphenylcarbamoyl)phenylboronic acid; 2-Chloro-4-(4-ethoxyphenylcarbamoyl)benzeneboronic acid; 2-氯-4-(二乙氧基苯基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD22125057
• PubChem SID: 180684138
• PubChem CID: 73995728

CALCULATED PROPERTIES

• Acid pKa: 8.211876
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.6800623
• LogD (pH = 7.4): 3.6189106
• Log P: 3.6809
• Molar Refractivity: 75.983 cm^3
• Polarizability: 29.791721 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%