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

• ChemBase ID: 70095
• Molecular Formular: C8H8BClO4
• Molecular Mass: 214.41072
• Monoisotopic Mass: 214.02041682
• SMILES: C(=O)(c1cc(c(cc1)B(O)O)Cl)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)B(O)O
• InChI: InChI=1S/C8H8BClO4/c1-14-8(11)5-2-3-6(9(12)13)7(10)4-5/h2-4,12-13H,1H3
• InChIKey: ITEQHBSWRMYSRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-4-(methoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 2-chloro-4-(methoxycarbonyl)phenylboronic acid
• Synonyms: Methyl 4-borono-3-chlorobenzoate; 2-Chloro-4-(methoxycarbonyl)benzeneboronic acid 98%; Methyl 4-borono-3-chlorobenzoate

Database IDs

• CAS Number: 603122-80-1
• MDL Number: MFCD08689530
• PubChem SID: 162035820
• PubChem CID: 22171291

CALCULATED PROPERTIES

• Acid pKa: 8.180509
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3044996
• LogD (pH = 7.4): 2.2391021
• Log P: 2.3054
• Molar Refractivity: 47.4336 cm^3
• Polarizability: 19.919811 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-142°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%