(3-chloro-4-formylphenyl)boronic acid

• ChemBase ID: 32787
• Molecular Formular: C7H6BClO3
• Molecular Mass: 184.38474
• Monoisotopic Mass: 184.00985213
• SMILES: c1(cc(c(cc1)C=O)Cl)B(O)O
• Canonical SMILES: O=Cc1ccc(cc1Cl)B(O)O
• InChI: InChI=1S/C7H6BClO3/c9-7-3-6(8(11)12)2-1-5(7)4-10/h1-4,11-12H
• InChIKey: KDIYVLXLPNHJRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-4-formylphenyl)boronic acid
• IUPAC Traditional name: 3-chloro-4-formylphenylboronic acid
• Synonyms: 3-Chloro-4-formylphenylboronic acid; 4-Borono-2-chlorobenzaldehyde; 3-Chloro-4-formylphenylboronic acid; 3-Chloro-4-formylbenzeneboronic acid; 3-氯-4-甲酰苯硼酸

Database IDs

• CAS Number: 1072952-53-4
• MDL Number: MFCD08274473
• PubChem SID: 160996094
• PubChem CID: 42614540

CALCULATED PROPERTIES

• Acid pKa: 8.50719
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8328754
• LogD (pH = 7.4): 1.8007994
• Log P: 1.8333
• Molar Refractivity: 41.9923 cm^3
• Polarizability: 17.361687 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-214°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%