2,3-bis(chloromethyl)-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 82049
• Molecular Formular: C12H8Cl2O2
• Molecular Mass: 255.09672
• Monoisotopic Mass: 253.99013486
• SMILES: O=C1C(=C(C(=O)c2ccccc12)CCl)CCl
• Canonical SMILES: ClCC1=C(CCl)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C12H8Cl2O2/c13-5-9-10(6-14)12(16)8-4-2-1-3-7(8)11(9)15/h1-4H,5-6H2
• InChIKey: GYYQVIJEJDNZFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis(chloromethyl)-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2,3-bis(chloromethyl)naphthalene-1,4-dione
• Synonyms: 2,3-di(chloromethyl)-1,4-dihydronaphthalene-1,4-dione

Database IDs

• MDL Number: MFCD00629302
• PubChem SID: 162069168
• PubChem CID: 35853

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4330604
• LogD (pH = 7.4): 2.4330604
• Log P: 2.4330604
• Molar Refractivity: 64.5488 cm^3
• Polarizability: 24.210518 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true