5-chloro-7-methoxy-1-benzofuran-2-carboxylic acid

• ChemBase ID: 311737
• Molecular Formular: C10H7ClO4
• Molecular Mass: 226.61318
• Monoisotopic Mass: 226.00328638
• SMILES: o1c(cc2c1c(cc(c2)Cl)OC)C(=O)O
• Canonical SMILES: COc1cc(Cl)cc2c1oc(c2)C(=O)O
• InChI: InChI=1S/C10H7ClO4/c1-14-7-4-6(11)2-5-3-8(10(12)13)15-9(5)7/h2-4H,1H3,(H,12,13)
• InChIKey: SJIWXWCGQMFLNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-7-methoxy-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 5-chloro-7-methoxy-1-benzofuran-2-carboxylic acid
• Synonyms: 5-chloro-7-methoxy-1-benzofuran-2-carboxylic acid

Database IDs

• CAS Number: 460044-74-0
• MDL Number: MFCD03119387

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18421894
• LogD (pH = 7.4): -1.3002728
• Log P: 2.1563268
• Molar Refractivity: 53.3008 cm^3
• Polarizability: 21.497185 Å^3
• Polar Surface Area: 59.67 Å^2