[3-chloro-5-(methoxycarbonyl)phenyl]boronic acid

• ChemBase ID: 75561
• Molecular Formular: C8H8BClO4
• Molecular Mass: 214.41072
• Monoisotopic Mass: 214.02041682
• SMILES: Clc1cc(cc(c1)C(=O)OC)B(O)O
• Canonical SMILES: COC(=O)c1cc(cc(c1)Cl)B(O)O
• InChI: InChI=1S/C8H8BClO4/c1-14-8(11)5-2-6(9(12)13)4-7(10)3-5/h2-4,12-13H,1H3
• InChIKey: XRIPARKZRWXMTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-5-(methoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-chloro-5-(methoxycarbonyl)phenylboronic acid
• Synonyms: Methyl 3-borono-5-chlorobenzoate; 3-Chloro-5-(methoxycarbonyl)benzeneboronic acid 97%; (3-Chloro-5-(methoxycarbonyl)phenyl)boronic acid

Database IDs

• CAS Number: 957120-26-2
• MDL Number: MFCD09475906
• PubChem SID: 162040479
• PubChem CID: 44118784

CALCULATED PROPERTIES

• Acid pKa: 8.47098
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3049386
• LogD (pH = 7.4): 2.2701855
• Log P: 2.3054
• Molar Refractivity: 47.4336 cm^3
• Polarizability: 19.90933 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217-222°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%