5-chloro-3,4,6-trimethyl-1-benzofuran-2-carboxylic acid

• ChemBase ID: 118105
• Molecular Formular: C12H11ClO3
• Molecular Mass: 238.66694
• Monoisotopic Mass: 238.03967189
• SMILES: c1(c(c2c(o1)cc(c(c2C)Cl)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1oc2c(c1C)c(C)c(c(c2)C)Cl
• InChI: InChI=1S/C12H11ClO3/c1-5-4-8-9(6(2)10(5)13)7(3)11(16-8)12(14)15/h4H,1-3H3,(H,14,15)
• InChIKey: YLGMXZDTDSQUKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3,4,6-trimethyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 5-chloro-3,4,6-trimethyl-1-benzofuran-2-carboxylic acid
• Synonyms: 5-Chloro-3,4,6-trimethyl-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD09965718
• PubChem SID: 162098456
• PubChem CID: 42281952

CALCULATED PROPERTIES

• Acid pKa: 2.961947
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3571323
• LogD (pH = 7.4): 0.37532392
• Log P: 3.854262
• Molar Refractivity: 61.9612 cm^3
• Polarizability: 24.213348 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.876

Product Information

• Purity: 95+%