[2-chloro-4-methoxy-5-(methoxycarbonyl)phenyl]boronic acid

• ChemBase ID: 90177
• Molecular Formular: C9H10BClO5
• Molecular Mass: 244.4367
• Monoisotopic Mass: 244.0309815
• SMILES: B(c1c(cc(c(c1)C(=O)OC)OC)Cl)(O)O
• Canonical SMILES: COC(=O)c1cc(B(O)O)c(cc1OC)Cl
• InChI: InChI=1S/C9H10BClO5/c1-15-8-4-7(11)6(10(13)14)3-5(8)9(12)16-2/h3-4,13-14H,1-2H3
• InChIKey: ZIGSNYKPLGZLDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-4-methoxy-5-(methoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 2-chloro-4-methoxy-5-(methoxycarbonyl)phenylboronic acid
• Synonyms: Methyl 5-borono-4-chloro-2-methoxybenzoate; 2-Chloro-4-methoxy-5-(methoxycarbonyl)benzeneboronic acid; (2-Chloro-4-methoxy-5-(methoxycarbonyl)phenyl)boronic acid

Database IDs

• CAS Number: 957066-07-8
• MDL Number: MFCD09878324
• PubChem SID: 162077017
• PubChem CID: 44119653

CALCULATED PROPERTIES

• Acid pKa: 8.380991
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0521324
• LogD (pH = 7.4): 2.009763
• Log P: 2.0527
• Molar Refractivity: 53.8968 cm^3
• Polarizability: 22.483484 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-137°C°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%