Chem
J-GLOBAL ID:200907003178831703   Nikkaji number:J1.948.112C

3-Nitro-4-chlorobenzoic acid 4β-tert-butylcyclohexane-1β-yl ester

3-ニトロ-4-クロロ安息香酸4β-tert-ブチルシクロヘキサン-1β-イル
Substance type:
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula: C17H22Cl[N+]O3[O-]
Molecular formula furigana: C17-H22-CL-N-O4
Molecular weight: 339.820
InChI: InChI=1S/C17H22ClNO4/c1-17(2,3)12-5-7-13(8-6-12)23-16(20)11-4-9-14(18)15(10-11)19(21)22/h4,9-10,12-13H,5-8H2,1-3H3/t12-,13+
InChI key: WJIBNKQGWRQVAE-BETUJISGSA-N
SMILES: CC(C)(C)[C@@H]1CC[C@@H](CC1)OC(=O)c1ccc(Cl)c(c1)[N+](=O)[O-]
Systematic name  (3):
  • 3-ニトロ-4-クロロ安息香酸4β-tert-ブチルシクロヘキサン-1β-イル
  • (1s,4s)-4-tert-ブチルシクロヘキシル 4-クロロ-3-ニトロベンゾアート
  • (1s,4s)-4-tert-butylcyclohexyl 4-chloro-3-nitrobenzoate
Other name (1):
  • 3-Nitro-4-chlorobenzoic acid 4β-tert-butylcyclohexane-1β-yl ester
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