2,3,4,5,6-pentachloro-1,4-dihydronaphthalen-1-one

• ChemBase ID: 110843
• Molecular Formular: C10H3Cl5O
• Molecular Mass: 316.39522
• Monoisotopic Mass: 313.86265312
• SMILES: ClC1C(=C(Cl)C(=O)c2c1c(Cl)c(Cl)cc2)Cl
• Canonical SMILES: ClC1=C(Cl)C(Cl)c2c(C1=O)ccc(c2Cl)Cl
• InChI: InChI=1S/C10H3Cl5O/c11-4-2-1-3-5(6(4)12)7(13)8(14)9(15)10(3)16/h1-2,7H
• InChIKey: RDXMAADDVOBICG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5,6-pentachloro-1,4-dihydronaphthalen-1-one
• IUPAC Traditional name: 2,3,4,5,6-pentachloro-4H-naphthalen-1-one
• Synonyms: PENTACHLORO-α-KETOHYDRONAPHTHALENE

Database IDs

• PubChem SID: 162106433
• PubChem CID: 25113520

CALCULATED PROPERTIES

• Acid pKa: 13.449581
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3924413
• LogD (pH = 7.4): 4.392441
• Log P: 4.3924413
• Molar Refractivity: 68.9496 cm^3
• Polarizability: 26.323116 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216539

MP Biomedicals Rare Chemical collection