(2,4-dichloro-5-nitrophenyl)boronic acid

• ChemBase ID: 293696
• Molecular Formular: C6H4BCl2NO4
• Molecular Mass: 235.81726
• Monoisotopic Mass: 234.96104337
• SMILES: O=[N+](c1c(Cl)cc(Cl)c(B(O)O)c1)[O-]
• Canonical SMILES: OB(c1cc([N+](=O)[O-])c(cc1Cl)Cl)O
• InChI: InChI=1S/C6H4BCl2NO4/c8-4-2-5(9)6(10(13)14)1-3(4)7(11)12/h1-2,11-12H
• InChIKey: QZUUWAWNYJMANP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-dichloro-5-nitrophenyl)boronic acid
• IUPAC Traditional name: 2,4-dichloro-5-nitrophenylboronic acid
• Synonyms: (2,4-Dichloro-5-nitrophenyl)boronic acid; 2,4-DICHLORO-5-NITROPHENYLBORONIC ACID

Database IDs

• CAS Number: 1072952-12-5
• PubChem SID: 180679227
• PubChem CID: 44754756

CALCULATED PROPERTIES

• Acid pKa: 8.102452
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6283226
• LogD (pH = 7.4): 2.5511575
• Log P: 2.6294
• Molar Refractivity: 46.5336 cm^3
• Polarizability: 19.454588 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%