(2-chloro-4-ethoxyphenyl)boronic acid

• ChemBase ID: 76497
• Molecular Formular: C8H10BClO3
• Molecular Mass: 200.4272
• Monoisotopic Mass: 200.04115226
• SMILES: B(c1c(cc(cc1)OCC)Cl)(O)O
• Canonical SMILES: CCOc1ccc(c(c1)Cl)B(O)O
• InChI: InChI=1S/C8H10BClO3/c1-2-13-6-3-4-7(9(11)12)8(10)5-6/h3-5,11-12H,2H2,1H3
• InChIKey: GMFQJZUNQAJZDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-4-ethoxyphenyl)boronic acid
• IUPAC Traditional name: 2-chloro-4-ethoxyphenylboronic acid
• Synonyms: 2-CHLORO-4-ETHOXYPHENYLBORONIC ACID; 4-Borono-3-chlorophenethole; 2-Chloro-4-ethoxybenzeneboronic acid

Database IDs

• CAS Number: 313545-44-7
• MDL Number: MFCD02684318
• PubChem SID: 162041401
• PubChem CID: 3539716

CALCULATED PROPERTIES

• Acid pKa: 8.5322695
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2471993
• LogD (pH = 7.4): 2.2168596
• Log P: 2.2476
• Molar Refractivity: 46.6201 cm^3
• Polarizability: 19.801437 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%