6-chloro-5,7-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 269603
• Molecular Formular: C11H11ClO2
• Molecular Mass: 210.65684
• Monoisotopic Mass: 210.04475727
• SMILES: c12c(c(c(cc1OCCC2=O)C)Cl)C
• Canonical SMILES: O=C1CCOc2c1c(C)c(c(c2)C)Cl
• InChI: InChI=1S/C11H11ClO2/c1-6-5-9-10(7(2)11(6)12)8(13)3-4-14-9/h5H,3-4H2,1-2H3
• InChIKey: WFQICTIKWLRLCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5,7-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 6-chloro-5,7-dimethyl-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 6-chloro-5,7-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

Database IDs

• MDL Number: MFCD11654994
• PubChem SID: 164325513
• PubChem CID: 10013368

CALCULATED PROPERTIES

• Acid pKa: 14.557232
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9424512
• LogD (pH = 7.4): 2.9424512
• Log P: 2.9424512
• Molar Refractivity: 55.9515 cm^3
• Polarizability: 21.262064 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 3.47

Product Information

• Purity: 95%