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

• ChemBase ID: 253750
• Molecular Formular: C10H7ClO3
• Molecular Mass: 210.61378
• Monoisotopic Mass: 210.00837176
• SMILES: c1(c(c2c(oc1=O)ccc(c2)Cl)O)C
• Canonical SMILES: Clc1ccc2c(c1)c(O)c(c(=O)o2)C
• InChI: InChI=1S/C10H7ClO3/c1-5-9(12)7-4-6(11)2-3-8(7)14-10(5)13/h2-4,12H,1H3
• InChIKey: MXIUFZMCZDNDJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09399037
• PubChem SID: 164309660
• PubChem CID: 54685558

CALCULATED PROPERTIES

• Polarizability: 20.06778 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 5.3543887
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6503965
• LogD (pH = 7.4): 0.046040576
• Log P: 2.029408
• Molar Refractivity: 52.6028 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.48

Product Information

• Purity: 95%