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

• ChemBase ID: 31636
• Molecular Formular: C10H7ClO3
• Molecular Mass: 210.61378
• Monoisotopic Mass: 210.00837176
• SMILES: c1(c2c(oc1)cc(cc2)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cc1coc2c1ccc(c2)Cl
• InChI: InChI=1S/C10H7ClO3/c11-7-1-2-8-6(3-10(12)13)5-14-9(8)4-7/h1-2,4-5H,3H2,(H,12,13)
• InChIKey: RMJOWIRZNLSJGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11052122
• PubChem SID: 160994943
• PubChem CID: 41541752

CALCULATED PROPERTIES

• Acid pKa: 4.1916943
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0476128
• LogD (pH = 7.4): -0.6649286
• Log P: 2.3741622
• Molar Refractivity: 51.0115 cm^3
• Polarizability: 20.785736 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false