8-chloro-7-hydroxy-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 59643
• Molecular Formular: C12H9ClO3
• Molecular Mass: 236.65106
• Monoisotopic Mass: 236.02402183
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)Cl)O
• Canonical SMILES: Clc1cc2c(cc1O)oc(=O)c1c2CCC1
• InChI: InChI=1S/C12H9ClO3/c13-9-4-8-6-2-1-3-7(6)12(15)16-11(8)5-10(9)14/h4-5,14H,1-3H2
• InChIKey: HETUGUSWOXYKSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-7-hydroxy-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 8-chloro-7-hydroxy-1H,2H,3H-cyclopenta[c]chromen-4-one
• Synonyms: 8-chloro-7-hydroxy-2,3-dihydrocyclopenta[c]chromen-4(1H)-one; 8-Chloro-7-hydroxy-2,3-dihydrocyclopenta-[c]chromen-4(1H)-one

Database IDs

• MDL Number: MFCD01472190
• PubChem SID: 162064406
• PubChem CID: 5548941

CALCULATED PROPERTIES

• Acid pKa: 6.2126822
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.683331
• LogD (pH = 7.4): 1.5923729
• Log P: 2.7596269
• Molar Refractivity: 59.7722 cm^3
• Polarizability: 23.023582 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds