[3-chloro-4-(methoxycarbonyl)phenyl]boronic acid

• ChemBase ID: 78474
• Molecular Formular: C8H8BClO4
• Molecular Mass: 214.41072
• Monoisotopic Mass: 214.02041682
• SMILES: B(c1ccc(c(c1)Cl)C(=O)OC)(O)O
• Canonical SMILES: COC(=O)c1ccc(cc1Cl)B(O)O
• InChI: InChI=1S/C8H8BClO4/c1-14-8(11)6-3-2-5(9(12)13)4-7(6)10/h2-4,12-13H,1H3
• InChIKey: DJOMWLVGTUQULT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-4-(methoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-chloro-4-(methoxycarbonyl)phenylboronic acid
• Synonyms: (3-Chloro-4-(methoxycarbonyl)phenyl)boronic acid; Methyl 4-borono-2-chlorobenzoate; 3-Chloro-4-(methoxycarbonyl)benzeneboronic acid 97%; 3-CHLORO-4-METHOXYCARBONYLPHENYLBORONIC ACID

Database IDs

• CAS Number: 603122-82-3
• MDL Number: MFCD06659874
• PubChem SID: 162043241
• PubChem CID: 23005335

CALCULATED PROPERTIES

• Acid pKa: 8.43195
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3048952
• LogD (pH = 7.4): 2.2670147
• Log P: 2.3054
• Molar Refractivity: 47.4336 cm^3
• Polarizability: 19.92781 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-178°C

Safety Information

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

Product Information

• Purity: 97%; 98%