4-butyl-6-chloro-7-hydroxy-2H-chromen-2-one

• ChemBase ID: 59819
• Molecular Formular: C13H13ClO3
• Molecular Mass: 252.69352
• Monoisotopic Mass: 252.05532196
• SMILES: c12c(c(cc(=O)o1)CCCC)cc(c(c2)O)Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c(c2)O
• InChI: InChI=1S/C13H13ClO3/c1-2-3-4-8-5-13(16)17-12-7-11(15)10(14)6-9(8)12/h5-7,15H,2-4H2,1H3
• InChIKey: JJMCRAFDMADYIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-6-chloro-7-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 4-butyl-6-chloro-7-hydroxychromen-2-one
• Synonyms: 4-Butyl-6-chloro-7-hydroxy-2H-chromen-2-one

Database IDs

• MDL Number: MFCD03029440
• PubChem SID: 162064582
• PubChem CID: 5656668

CALCULATED PROPERTIES

• Acid pKa: 6.236109
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6443264
• LogD (pH = 7.4): 2.5691206
• Log P: 3.7169397
• Molar Refractivity: 66.4193 cm^3
• Polarizability: 25.572058 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false