(2-chloro-5-formylphenyl)boronic acid

• ChemBase ID: 32683
• Molecular Formular: C7H6BClO3
• Molecular Mass: 184.38474
• Monoisotopic Mass: 184.00985213
• SMILES: c1(c(ccc(c1)C=O)Cl)B(O)O
• Canonical SMILES: O=Cc1ccc(c(c1)B(O)O)Cl
• InChI: InChI=1S/C7H6BClO3/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-4,11-12H
• InChIKey: BGTXLDYEFFSFNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-5-formylphenyl)boronic acid
• IUPAC Traditional name: 2-chloro-5-formylphenylboronic acid
• Synonyms: 2-Chloro-5-formylphenylboronic acid; 3-Borono-4-chlorobenzaldehyde; 2-Chloro-5-formylbenzeneboronic acid

Database IDs

• CAS Number: 1150114-78-5
• MDL Number: MFCD06656269
• PubChem SID: 160995990
• PubChem CID: 2763239

CALCULATED PROPERTIES

• Acid pKa: 8.294441
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8326072
• LogD (pH = 7.4): 1.7814364
• Log P: 1.8333
• Molar Refractivity: 41.9923 cm^3
• Polarizability: 17.35945 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%