4-(chloromethyl)-6-ethoxy-2H-chromen-2-one

• ChemBase ID: 35945
• Molecular Formular: C12H11ClO3
• Molecular Mass: 238.66694
• Monoisotopic Mass: 238.03967189
• SMILES: c1(ccc2c(c1)c(cc(=O)o2)CCl)OCC
• Canonical SMILES: CCOc1ccc2c(c1)c(CCl)cc(=O)o2
• InChI: InChI=1S/C12H11ClO3/c1-2-15-9-3-4-11-10(6-9)8(7-13)5-12(14)16-11/h3-6H,2,7H2,1H3
• InChIKey: QYPQQESJVUOZBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-6-ethoxy-2H-chromen-2-one
• IUPAC Traditional name: 4-(chloromethyl)-6-ethoxychromen-2-one
• Synonyms: 4-(Chloromethyl)-6-ethoxy-2H-chromen-2-one

Database IDs

• MDL Number: MFCD12027417
• PubChem SID: 160999252
• PubChem CID: 25219828

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3557117
• LogD (pH = 7.4): 2.3557117
• Log P: 2.3557117
• Molar Refractivity: 61.8681 cm^3
• Polarizability: 23.745882 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false