8-chloro-5-methyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 263017
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: c12c(OCCC1=O)c(ccc2C)Cl
• Canonical SMILES: Clc1ccc(c2c1OCCC2=O)C
• InChI: InChI=1S/C10H9ClO2/c1-6-2-3-7(11)10-9(6)8(12)4-5-13-10/h2-3H,4-5H2,1H3
• InChIKey: DLVFGPLZDMJAEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-5-methyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 8-chloro-5-methyl-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 8-chloro-5-methyl-3,4-dihydro-2H-1-benzopyran-4-one

Database IDs

• MDL Number: MFCD11651650
• PubChem SID: 164318927
• PubChem CID: 43364379

CALCULATED PROPERTIES

• Acid pKa: 14.387298
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.42903
• LogD (pH = 7.4): 2.42903
• Log P: 2.42903
• Molar Refractivity: 50.9103 cm^3
• Polarizability: 19.52681 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.971

Product Information

• Purity: 95%