5-chloro-3,7-dimethyl-1-benzofuran-2-carboxylic acid

• ChemBase ID: 118103
• Molecular Formular: C11H9ClO3
• Molecular Mass: 224.64036
• Monoisotopic Mass: 224.02402183
• SMILES: c1(c(c2c(o1)c(cc(c2)Cl)C)C)C(=O)O
• Canonical SMILES: Clc1cc(C)c2c(c1)c(C)c(o2)C(=O)O
• InChI: InChI=1S/C11H9ClO3/c1-5-3-7(12)4-8-6(2)10(11(13)14)15-9(5)8/h3-4H,1-2H3,(H,13,14)
• InChIKey: GVNSNUFGEJFBRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3,7-dimethyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 5-chloro-3,7-dimethyl-1-benzofuran-2-carboxylic acid
• Synonyms: 5-Chloro-3,7-dimethyl-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD09965713
• PubChem SID: 162098476
• PubChem CID: 42281948

CALCULATED PROPERTIES

• Acid pKa: 2.9597514
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8417258
• LogD (pH = 7.4): -0.13833801
• Log P: 3.3408408
• Molar Refractivity: 56.92 cm^3
• Polarizability: 22.455908 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.619

Product Information

• Purity: 95+%