3-hydroxy-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 59825
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: c1(=O)c2c(c3c(o1)cc(cc3)O)CCCC2
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C13H12O3/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)16-12(10)7-8/h5-7,14H,1-4H2
• InChIKey: OCRPPMHVRQIWOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 3-hydroxy-7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• Synonyms: 3-Hydroxy-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one; 3-Hydroxy-7,8,9,10-tetrahydro-benzo[c]chromen-6-one

Database IDs

• CAS Number: 3722-44-9
• MDL Number: MFCD00488337
• PubChem SID: 162064588
• PubChem CID: 5322315

CALCULATED PROPERTIES

• Acid pKa: 7.76634
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.59782
• LogD (pH = 7.4): 2.4459364
• Log P: 2.6001508
• Molar Refractivity: 59.5684 cm^3
• Polarizability: 22.939491 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.578

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%