6-hydroxy-7-methyl-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 61349
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: c12c(C(=O)CO1)ccc(c2C)O
• Canonical SMILES: O=C1COc2c1ccc(c2C)O
• InChI: InChI=1S/C9H8O3/c1-5-7(10)3-2-6-8(11)4-12-9(5)6/h2-3,10H,4H2,1H3
• InChIKey: LXIBNARWIWVYBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-7-methyl-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 6-hydroxy-7-methyl-2H-1-benzofuran-3-one
• Synonyms: 6-hydroxy-7-methylbenzofuran-3(2H)-one; 6-Hydroxy-7-methyl-1-benzofuran-3(2H)-one

Database IDs

• CAS Number: 21861-22-3
• MDL Number: MFCD06496433
• PubChem SID: 162027090
• PubChem CID: 291675

CALCULATED PROPERTIES

• Acid pKa: 7.953052
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2828867
• LogD (pH = 7.4): 1.1773198
• Log P: 1.2844071
• Molar Refractivity: 43.387 cm^3
• Polarizability: 16.404396 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.221

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%