5-chloro-3-methyl-1-benzofuran-2-carboxylic acid

• ChemBase ID: 113694
• Molecular Formular: C10H7ClO3
• Molecular Mass: 210.61378
• Monoisotopic Mass: 210.00837176
• SMILES: c1(c(c2c(o1)ccc(c2)Cl)C)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)c(C)c(o2)C(=O)O
• InChI: InChI=1S/C10H7ClO3/c1-5-7-4-6(11)2-3-8(7)14-9(5)10(12)13/h2-4H,1H3,(H,12,13)
• InChIKey: QEYMIQBZTUQKAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 5-chloro-3-methyl-1-benzofuran-2-carboxylic acid
• Synonyms: 5-Chloro-3-methyl-benzofuran-2-carboxylic acid; 5-chloro-3-methyl-1-benzofuran-2-carboxylic acid

Database IDs

• CAS Number: 1134-00-5
• MDL Number: MFCD02051257
• PubChem SID: 162098918
• PubChem CID: 865778

CALCULATED PROPERTIES

• Acid pKa: 2.939033
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.30961296
• LogD (pH = 7.4): -0.65397716
• Log P: 2.8274193
• Molar Refractivity: 51.8788 cm^3
• Polarizability: 20.696754 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 257°C
• Partition Coefficient: 2.286
• Hydrophobicity(logP): 3.43

Product Information

• Purity: 95%; 95+%