2,2,3,4,4-pentachloro-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 85232
• Molecular Formular: C10H5Cl5O
• Molecular Mass: 318.4111
• Monoisotopic Mass: 315.87830318
• SMILES: O=C1C(C(C(c2ccccc12)(Cl)Cl)Cl)(Cl)Cl
• Canonical SMILES: O=C1c2ccccc2C(C(C1(Cl)Cl)Cl)(Cl)Cl
• InChI: InChI=1S/C10H5Cl5O/c11-8-9(12,13)6-4-2-1-3-5(6)7(16)10(8,14)15/h1-4,8H
• InChIKey: AVRLSFVAMORTAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,4,4-pentachloro-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 2,2,3,4,4-pentachloro-3H-naphthalen-1-one
• Synonyms: 2,2,3,4,4-pentachloro-1,2,3,4-tetrahydronaphthalen-1-one

Database IDs

• MDL Number: MFCD00053272
• PubChem SID: 162072348
• PubChem CID: 2785904

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.318604
• LogD (pH = 7.4): 5.318604
• Log P: 5.318604
• Molar Refractivity: 68.599 cm^3
• Polarizability: 26.448137 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false