1-(8-methoxy-2H-chromen-3-yl)ethan-1-one

• ChemBase ID: 44342
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: C1(=Cc2c(OC1)c(OC)ccc2)C(=O)C
• Canonical SMILES: COc1cccc2c1OCC(=C2)C(=O)C
• InChI: InChI=1S/C12H12O3/c1-8(13)10-6-9-4-3-5-11(14-2)12(9)15-7-10/h3-6H,7H2,1-2H3
• InChIKey: WIKPKPNOYJJBLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(8-methoxy-2H-chromen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(8-methoxy-2H-chromen-3-yl)ethanone
• Synonyms: 1-(8-Methoxy-2H-chromen-3-yl)-1-ethanone

Database IDs

• CAS Number: 57543-54-1
• MDL Number: MFCD01662274
• PubChem SID: 162049105
• PubChem CID: 42433

CALCULATED PROPERTIES

• Acid pKa: 19.46214
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7837256
• LogD (pH = 7.4): 1.7837256
• Log P: 1.7837256
• Molar Refractivity: 57.4079 cm^3
• Polarizability: 21.905231 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106 °C; 104-106°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%