4-chloro-1,2-dihydronaphthalene-1,2-dione

• ChemBase ID: 798212
• Molecular Formular: C10H5ClO2
• Molecular Mass: 192.5985
• Monoisotopic Mass: 191.99780708
• SMILES: c1cc2c(cc1)C(=CC(=O)C2=O)Cl
• Canonical SMILES: O=C1C=C(Cl)c2c(C1=O)cccc2
• InChI: InChI=1S/C10H5ClO2/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5H
• InChIKey: MJUCWPGQCKMILF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,2-dihydronaphthalene-1,2-dione
• IUPAC Traditional name: 4-chloronaphthalene-1,2-dione
• Synonyms: 4-chloro-1,2-naphthoquinone

Database IDs

• CAS Number: 6655-90-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3603623
• LogD (pH = 7.4): 2.3603623
• Log P: 2.3603623
• Molar Refractivity: 50.8812 cm^3
• Polarizability: 18.765137 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%