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

• ChemBase ID: 118101
• Molecular Formular: C10H7ClO3
• Molecular Mass: 210.61378
• Monoisotopic Mass: 210.00837176
• SMILES: c1(oc2c(c1C)cccc2Cl)C(=O)O
• Canonical SMILES: OC(=O)c1oc2c(c1C)cccc2Cl
• InChI: InChI=1S/C10H7ClO3/c1-5-6-3-2-4-7(11)9(6)14-8(5)10(12)13/h2-4H,1H3,(H,12,13)
• InChIKey: GIWYZUBCAKLCAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 32565-18-7
• MDL Number: MFCD00124586
• PubChem SID: 162091179
• PubChem CID: 2305631

CALCULATED PROPERTIES

• Acid pKa: 2.943679
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3137974
• LogD (pH = 7.4): -0.65348804
• Log P: 2.8274193
• Molar Refractivity: 51.8788 cm^3
• Polarizability: 20.726261 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Partition Coefficient: 2.247
• Hydrophobicity(logP): 3.43

Product Information

• Purity: 95%; 95+%