2-(5-chloro-4,6-dimethyl-1-benzofuran-3-yl)acetic acid

• ChemBase ID: 307827
• Molecular Formular: C12H11ClO3
• Molecular Mass: 238.66694
• Monoisotopic Mass: 238.03967189
• SMILES: c1(c2c(c(c(cc2oc1)C)Cl)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1coc2c1c(C)c(c(c2)C)Cl
• InChI: InChI=1S/C12H11ClO3/c1-6-3-9-11(7(2)12(6)13)8(5-16-9)4-10(14)15/h3,5H,4H2,1-2H3,(H,14,15)
• InChIKey: WDYKMPBNUTVXOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-4,6-dimethyl-1-benzofuran-3-yl)acetic acid
• IUPAC Traditional name: (5-chloro-4,6-dimethyl-1-benzofuran-3-yl)acetic acid
• Synonyms: (5-chloro-4,6-dimethyl-1-benzofuran-3-yl)acetic acid

Database IDs

• CAS Number: 882248-22-8
• MDL Number: MFCD06496344

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.371543
• LogD (pH = 7.4): 0.6015628
• Log P: 3.401005
• Molar Refractivity: 61.0939 cm^3
• Polarizability: 24.300102 Å^3
• Polar Surface Area: 50.44 Å^2