6-hydroxy-4-methyl-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 61348
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: c12c(c(cc(c2)O)C)C(=O)CO1
• Canonical SMILES: Oc1cc(C)c2c(c1)OCC2=O
• InChI: InChI=1S/C9H8O3/c1-5-2-6(10)3-8-9(5)7(11)4-12-8/h2-3,10H,4H2,1H3
• InChIKey: JANZWCJQQFVOPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-4-methyl-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 6-hydroxy-4-methyl-2H-1-benzofuran-3-one
• Synonyms: 6-Hydroxy-4-methyl-1-benzofuran-3(2H)-one

Database IDs

• CAS Number: 21861-32-5
• MDL Number: MFCD08292577
• PubChem SID: 162027089
• PubChem CID: 8073277

CALCULATED PROPERTIES

• Acid pKa: 7.7489133
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2819792
• LogD (pH = 7.4): 1.1214324
• Log P: 1.2844071
• Molar Refractivity: 43.387 cm^3
• Polarizability: 16.40365 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.297
• Hydrophobicity(logP): 1.583

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%