6-hydroxy-7-(prop-2-en-1-yl)-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 45088
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: c12c(c(ccc2CCC1=O)O)CC=C
• Canonical SMILES: C=CCc1c(O)ccc2c1C(=O)CC2
• InChI: InChI=1S/C12H12O2/c1-2-3-9-10(13)6-4-8-5-7-11(14)12(8)9/h2,4,6,13H,1,3,5,7H2
• InChIKey: DWEZHGHBZJSUQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-7-(prop-2-en-1-yl)-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 6-hydroxy-7-(prop-2-en-1-yl)-2,3-dihydroinden-1-one
• Synonyms: 7-Allyl-6-hydroxy-1-indanone

Database IDs

• MDL Number: MFCD12922696
• PubChem SID: 162049851
• PubChem CID: 45588384

CALCULATED PROPERTIES

• Acid pKa: 8.690539
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6312833
• LogD (pH = 7.4): 2.6100137
• Log P: 2.6315615
• Molar Refractivity: 55.9939 cm^3
• Polarizability: 21.056751 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125 °C; 123-125°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%