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

• ChemBase ID: 164469
• Molecular Formular: C10H5ClO2
• Molecular Mass: 192.5985
• Monoisotopic Mass: 191.99780708
• SMILES: c1ccc2c(c1)C(=O)C(=CC2=O)Cl
• Canonical SMILES: O=C1C=C(Cl)C(=O)c2c1cccc2
• InChI: InChI=1S/C10H5ClO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5H
• InChIKey: CCTJHVLTAJTPBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2-chloro-1,4-naphthoquinone
• Synonyms: 2-Chloro-1,4-naphthalenedione; 2-Chloronaphthoquinone; NSC 400597; 2-Chloro-1,4-naphthoquinone; 2-Chloronaphthalene-1,4-dione

Database IDs

• CAS Number: 1010-60-2
• PubChem SID: 162258604
• PubChem CID: 13891

CALCULATED PROPERTIES

• Acid pKa: 11.519602
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8832699
• LogD (pH = 7.4): 1.88324
• Log P: 1.8832703
• Molar Refractivity: 50.9745 cm^3
• Polarizability: 18.691008 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Solid
• Melting Point: 108-109°C

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - C373650

A substituted naphthoquinones as insecticides and acaricides.

REFERENCES

• Bhuyan, B., et al.: Cancer., Res., 37, 1057 (1977)
• Buffinton, G., et al.: Biochem. J., 257, 561 (1977)
• Hakura, A., et al.: Chem. Res. Toxicol., 7, 559 (1977)
• , Shimizu, N., et al.: Biol. Pharm. Bull., 20, 168 (1977)