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

• ChemBase ID: 70157
• Molecular Formular: C8H8BClO4
• Molecular Mass: 214.41072
• Monoisotopic Mass: 214.02041682
• SMILES: c1(cc(c(cc1)Cl)C(=O)OC)B(O)O
• Canonical SMILES: COC(=O)c1cc(ccc1Cl)B(O)O
• InChI: InChI=1S/C8H8BClO4/c1-14-8(11)6-4-5(9(12)13)2-3-7(6)10/h2-4,12-13H,1H3
• InChIKey: YEPWHDGFBVDINZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 874219-45-1
• MDL Number: MFCD06801690
• PubChem SID: 162035881
• PubChem CID: 23005334

CALCULATED PROPERTIES

• Acid pKa: 8.578455
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3050396
• LogD (pH = 7.4): 2.2776654
• Log P: 2.3054
• Molar Refractivity: 47.4336 cm^3
• Polarizability: 19.932177 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-138°C

Safety Information

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

Product Information

• Purity: 95+%; 98%