[2-chloro-4-(propan-2-yloxy)phenyl]boronic acid

• ChemBase ID: 293594
• Molecular Formular: C9H12BClO3
• Molecular Mass: 214.45378
• Monoisotopic Mass: 214.05680232
• SMILES: CC(C)Oc1ccc(B(O)O)c(Cl)c1
• Canonical SMILES: CC(Oc1ccc(c(c1)Cl)B(O)O)C
• InChI: InChI=1S/C9H12BClO3/c1-6(2)14-7-3-4-8(10(12)13)9(11)5-7/h3-6,12-13H,1-2H3
• InChIKey: OKGHQUDYWHNUKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-4-(propan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 2-chloro-4-isopropoxyphenylboronic acid
• Synonyms: (2-Chloro-4-isopropoxyphenyl)boronic acid

Database IDs

• CAS Number: 313545-47-0
• MDL Number: MFCD02684319
• PubChem SID: 180679125
• PubChem CID: 22735874

CALCULATED PROPERTIES

• Acid pKa: 8.530163
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6602972
• LogD (pH = 7.4): 2.6298153
• Log P: 2.6607
• Molar Refractivity: 51.0389 cm^3
• Polarizability: 21.633858 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%