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Atovaquone

CAS Registry Number®

95233-18-4

CAS Name

Atovaquone

Molecular Formula

C22H19ClO3

Molecular Mass

366.84

Cite this Page

Atovaquone.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=95233-18-4 (retrieved 2024-12-28) (CAS RN: 95233-18-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    216-219 °C

Source(s)

  • (1) Hazardous Substances Data Bank data were obtained from the National Library of Medicine (US)

Other Names and Identifiers

InChI

InChI=1/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15-

InChIKey

InChIKey=KUCQYCKVKVOKAY-CTYIDZIINA-N

SMILES

O=C1C(=C(O)C(=O)C=2C1=CC=CC2)[C@H]3CC[C@@H](CC3)C4=CC=C(Cl)C=C4

Canonical SMILES

O=C1C(O)=C(C(=O)C=2C=CC=CC12)C3CCC(C4=CC=C(Cl)C=C4)CC3

Other Names for this Substance

  • 1,4-Naphthalenedione, 2-[trans-4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-
  • 1,4-Naphthalenedione, 2-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-, trans-
  • 2-[trans-4-(4-Chlorophenyl)cyclohexyl]-3-hydroxy-1,4-naphthalenedione
  • 566C80
  • 566C

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