2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetic acid

• ChemBase ID: 307826
• Molecular Formular: C11H9ClO3
• Molecular Mass: 224.64036
• Monoisotopic Mass: 224.02402183
• SMILES: c1(c2c(oc1)cc(c(c2)Cl)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1coc2c1cc(Cl)c(c2)C
• InChI: InChI=1S/C11H9ClO3/c1-6-2-10-8(4-9(6)12)7(5-15-10)3-11(13)14/h2,4-5H,3H2,1H3,(H,13,14)
• InChIKey: LJUUKSDHSFDRBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 879475-90-8
• MDL Number: MFCD06496345

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7152076
• LogD (pH = 7.4): -0.033985905
• Log P: 2.8875835
• Molar Refractivity: 56.0527 cm^3
• Polarizability: 22.540308 Å^3
• Polar Surface Area: 50.44 Å^2