(2-chloro-5-ethoxyphenyl)boronic acid

• ChemBase ID: 92734
• Molecular Formular: C8H10BClO3
• Molecular Mass: 200.4272
• Monoisotopic Mass: 200.04115226
• SMILES: B(c1c(ccc(c1)OCC)Cl)(O)O
• Canonical SMILES: CCOc1ccc(c(c1)B(O)O)Cl
• InChI: InChI=1S/C8H10BClO3/c1-2-13-6-3-4-8(10)7(5-6)9(11)12/h3-5,11-12H,2H2,1H3
• InChIKey: LIFPTULDIUUUBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-5-ethoxyphenyl)boronic acid
• IUPAC Traditional name: 2-chloro-5-ethoxyphenylboronic acid
• Synonyms: (2-Chloro-5-ethoxyphenyl)boronic acid; 1-Borono-2-chloro-5-ethoxybenzene; 3'-Borono-4'-chlorophenetole; 2-Chloro-5-ethoxybenzeneboronic acid 97%

Database IDs

• CAS Number: 913835-30-0
• MDL Number: MFCD08235081
• PubChem SID: 162079432
• PubChem CID: 22309461

CALCULATED PROPERTIES

• Acid pKa: 8.301875
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.246919
• LogD (pH = 7.4): 2.1965668
• Log P: 2.2476
• Molar Refractivity: 46.6201 cm^3
• Polarizability: 19.79359 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 97%