(5-chloro-2-formylphenyl)boronic acid

• ChemBase ID: 64136
• Molecular Formular: C7H6BClO3
• Molecular Mass: 184.38474
• Monoisotopic Mass: 184.00985213
• SMILES: c1(B(O)O)c(ccc(c1)Cl)C=O
• Canonical SMILES: O=Cc1ccc(cc1B(O)O)Cl
• InChI: InChI=1S/C7H6BClO3/c9-6-2-1-5(4-10)7(3-6)8(11)12/h1-4,11-12H
• InChIKey: LVNPJTSTUBPCMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 870238-36-1
• MDL Number: MFCD03425955
• PubChem SID: 162029875
• PubChem CID: 3806952

CALCULATED PROPERTIES

• Acid pKa: 8.264687
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.832558
• LogD (pH = 7.4): 1.7779808
• Log P: 1.8333
• Molar Refractivity: 41.9923 cm^3
• Polarizability: 17.351833 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%; 98%