6-chloro-4-(chloromethyl)-7-hydroxy-2H-chromen-2-one

• ChemBase ID: 120026
• Molecular Formular: C10H6Cl2O3
• Molecular Mass: 245.05884
• Monoisotopic Mass: 243.96939941
• SMILES: c12c(c(cc(=O)o1)CCl)cc(c(c2)O)Cl
• Canonical SMILES: ClCc1cc(=O)oc2c1cc(Cl)c(c2)O
• InChI: InChI=1S/C10H6Cl2O3/c11-4-5-1-10(14)15-9-3-8(13)7(12)2-6(5)9/h1-3,13H,4H2
• InChIKey: UPZNLSFVNVBNBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-(chloromethyl)-7-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 6-chloro-4-(chloromethyl)-7-hydroxychromen-2-one
• Synonyms: 6-chloro-4-(chloromethyl)-7-hydroxy-2H-chromen-2-one

Database IDs

• MDL Number: MFCD02267698
• PubChem SID: 162214379
• PubChem CID: 5423976

CALCULATED PROPERTIES

• Acid pKa: 6.1890163
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3768659
• LogD (pH = 7.4): 1.2702295
• Log P: 2.4570544
• Molar Refractivity: 57.442 cm^3
• Polarizability: 21.975502 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.605

Product Information

• Purity: 95%