(3-chloro-4-phenylphenyl)boronic acid; formyl isocyanide

• ChemBase ID: 298419
• Molecular Formular: C14H13BClNO3
• Molecular Mass: 289.52192
• Monoisotopic Mass: 289.06770136
• SMILES: B(c1ccc(c(c1)Cl)c1ccccc1)(O)O.C=NC=O
• Canonical SMILES: Clc1cc(ccc1c1ccccc1)B(O)O.C=NC=O
• InChI: InChI=1S/C12H10BClO2.C2H3NO/c14-12-8-10(13(15)16)6-7-11(12)9-4-2-1-3-5-9;1-3-2-4/h1-8,15-16H;2H,1H2
• InChIKey: VFFKJKPQTBHPAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-4-phenylphenyl)boronic acid; formyl isocyanide
• IUPAC Traditional name: 3-chloro-4-phenylphenylboronic acid; formyl isocyanide
• Synonyms: 3-Chloro-4-(benzylcarbamoyl)phenylboronic acid; N-Benzyl 2-chloro-4-boronobenzamide; 3-Chloro-4-(benzylcarbamoyl)benzeneboronic acid; 3-氯-4-(苄基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 850589-42-3
• MDL Number: MFCD07363769
• PubChem SID: 180683950
• PubChem CID: 73995573

CALCULATED PROPERTIES

• Acid pKa: 8.686222
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8419187
• LogD (pH = 7.4): 3.8204103
• Log P: 3.8422
• Molar Refractivity: 60.5445 cm^3
• Polarizability: 26.37134 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128°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%