4-(chloromethyl)-6-ethyl-7-hydroxy-2H-chromen-2-one

• ChemBase ID: 234106
• Molecular Formular: C12H11ClO3
• Molecular Mass: 238.66694
• Monoisotopic Mass: 238.03967189
• SMILES: c12c(c(cc(=O)o1)CCl)cc(c(c2)O)CC
• Canonical SMILES: ClCc1cc(=O)oc2c1cc(CC)c(c2)O
• InChI: InChI=1S/C12H11ClO3/c1-2-7-3-9-8(6-13)4-12(15)16-11(9)5-10(7)14/h3-5,14H,2,6H2,1H3
• InChIKey: VVIUWQFKBOEJFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-6-ethyl-7-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 4-(chloromethyl)-6-ethyl-7-hydroxychromen-2-one
• Synonyms: 4-(chloromethyl)-6-ethyl-7-hydroxy-2H-chromen-2-one

Database IDs

• MDL Number: MFCD05263744
• PubChem SID: 164290016
• PubChem CID: 5926755

CALCULATED PROPERTIES

• Acid pKa: 7.9995394
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8096354
• LogD (pH = 7.4): 2.7142487
• Log P: 2.8109996
• Molar Refractivity: 62.2794 cm^3
• Polarizability: 23.602573 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 3.163

Product Information

• Purity: 95%