2-[(1Z)-3-oxo-1,3-dihydro-2-benzofuran-1-ylidene]acetic acid

• ChemBase ID: 35232
• Molecular Formular: C10H6O4
• Molecular Mass: 190.15224
• Monoisotopic Mass: 190.02660867
• SMILES: C\1(=C/C(=O)O)/OC(=O)c2c1cccc2
• Canonical SMILES: OC(=O)/C=C/1\OC(=O)c2c1cccc2
• InChI: InChI=1S/C10H6O4/c11-9(12)5-8-6-3-1-2-4-7(6)10(13)14-8/h1-5H,(H,11,12)/b8-5-
• InChIKey: XKMGDVJBAWUUDZ-YVMONPNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1Z)-3-oxo-1,3-dihydro-2-benzofuran-1-ylidene]acetic acid
• IUPAC Traditional name: [(1Z)-3-oxo-2-benzofuran-1-ylidene]acetic acid
• Synonyms: (Z)-2-(3-oxoisobenzofuran-1(3H)-ylidene)acetic acid; 2-(3-oxo-1,3-dihydroisobenzofuran-1-yliden)acetic acid; (2Z)-(3-Oxo-2-benzofuran-1(3H)-ylidene)acetic acid

Database IDs

• CAS Number: 125213-45-8; 4743-57-1
• MDL Number: MFCD00085156
• PubChem SID: 160998539
• PubChem CID: 736767

CALCULATED PROPERTIES

• Acid pKa: 2.5072422
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7081145
• LogD (pH = 7.4): -2.3367605
• Log P: 1.1742942
• Molar Refractivity: 48.7162 cm^3
• Polarizability: 18.091616 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%