3-butylidene-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 108478
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: CCC/C=C\1/OC(=O)c2ccccc12
• Canonical SMILES: CCC/C=C\1/OC(=O)c2c1cccc2
• InChI: InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3
• InChIKey: WMBOCUXXNSOQHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butylidene-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 3-butylidene-2-benzofuran-1-one
• Synonyms: BUTYLIDENE PHTHALIDE

Database IDs

• CAS Number: 551-08-6
• PubChem SID: 162089296
• PubChem CID: 5352899

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0239282
• LogD (pH = 7.4): 3.0239282
• Log P: 3.0239282
• Molar Refractivity: 56.2761 cm^3
• Polarizability: 21.208185 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207496

MP Biomedicals Rare Chemical collection