6-chloro-3-hexyl-7-hydroxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 59635
• Molecular Formular: C16H19ClO3
• Molecular Mass: 294.77326
• Monoisotopic Mass: 294.10227215
• SMILES: c1(c2c(oc(=O)c1CCCCCC)cc(c(c2)Cl)O)C
• Canonical SMILES: Cc1c(CCCCCC)c(=O)oc2c1cc(Cl)c(c2)O
• InChI: InChI=1S/C16H19ClO3/c1-3-4-5-6-7-11-10(2)12-8-13(17)14(18)9-15(12)20-16(11)19/h8-9,18H,3-7H2,1-2H3
• InChIKey: QSYDWVWKCPCPIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-hexyl-7-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 6-chloro-3-hexyl-7-hydroxy-4-methylchromen-2-one
• Synonyms: 6-Chloro-3-hexyl-7-hydroxy-4-methyl-2H-chromen-2-one

Database IDs

• MDL Number: MFCD03029475
• PubChem SID: 162064398
• PubChem CID: 6229482

CALCULATED PROPERTIES

• Acid pKa: 6.2225723
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9269066
• LogD (pH = 7.4): 3.8425715
• Log P: 5.0016274
• Molar Refractivity: 79.9784 cm^3
• Polarizability: 31.079979 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false