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Substance Name: 3-Butyn-2-ol, 4-bromo-2-methyl-, p-nitrobenzoate
RN: 100123-29-3
InChIKey: JZCXNZAGQVUQKK-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C12-H10-Br-N-O4

Molecular Weight

  • 312.118
 
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Names and Synonyms

Synonyms

  • 4-09-00-01086 (Beilstein Handbook Reference)
  • Benzoic acid, p-nitro-, 4-bromo-2-methyl-3-butyn-2-yl ester
  • BRN 3359994

Systematic Name

  • 3-Butyn-2-ol, 4-bromo-2-methyl-, p-nitrobenzoate

Registry Numbers

CAS Registry Number

  • 100123-29-3

System Generated Number

  • 0100123293

Structure Descriptors

InChI

1S/C12H10BrNO4/c1-12(2,7-8-13)18-11(15)9-3-5-10(6-4-9)14(16)17/h3-6H,1-2H3

InChIKey

JZCXNZAGQVUQKK-UHFFFAOYSA-N

Smiles

CC(C)(C#CBr)OC(=O)c1ccc(cc1)[N+](=O)[O-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 2300mg/kg (2300mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 7, Pg. 85, 1957.