(3-chloro-4-phenylphenyl)boronic acid; formaldehyde

• ChemBase ID: 298321
• Molecular Formular: C13H12BClO3
• Molecular Mass: 262.49658
• Monoisotopic Mass: 262.05680232
• SMILES: B(c1ccc(c(c1)Cl)c1ccccc1)(O)O.C=O
• Canonical SMILES: Clc1cc(ccc1c1ccccc1)B(O)O.C=O
• InChI: InChI=1S/C12H10BClO2.CH2O/c14-12-8-10(13(15)16)6-7-11(12)9-4-2-1-3-5-9;1-2/h1-8,15-16H;1H2
• InChIKey: ACLHFBNGMMVMAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-4-phenylphenyl)boronic acid; formaldehyde
• IUPAC Traditional name: 3-chloro-4-phenylphenylboronic acid; formaldehyde
• Synonyms: 4-Benzyloxy-3-chlorophenylboronic acid; 4-Benzyloxy-3-chlorobenzeneboronic acid; 4-苄氧基-3-氯苯硼酸

Database IDs

• CAS Number: 845551-44-2
• MDL Number: MFCD04115642
• PubChem SID: 180683852
• PubChem CID: 73995487

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: 154-162°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%