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Substance Name: o-Cresol, 3,5-dinitro-
RN: 497-56-3
InChIKey: KSHJAFFDLKPUMT-UHFFFAOYSA-N

Molecular Formula

  • C7-H6-N2-O5

Molecular Weight

  • 198.133
 
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Names and Synonyms

Synonyms

  • 3,5-Dinitro-o-cresol
  • 3-06-00-01389 (Beilstein Handbook Reference)
  • AI3-00158
  • BRN 2562551
  • CCRIS 3141
  • NSC 8734

Systematic Names

  • 3,5-Dinitro-o-cresol
  • o-Cresol, 3,5-dinitro-
  • Phenol, 2-methyl-3,5-dinitro-
  • Phenol, 2-methyl-3,5-dinitro- (9CI)

Registry Numbers

CAS Registry Number

  • 497-56-3

System Generated Number

  • 0000497563

Structure Descriptors

InChI

1S/C7H6N2O5/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10/h2-3,10H,1H3

InChIKey

KSHJAFFDLKPUMT-UHFFFAOYSA-N

Smiles

[N+](c1cc([N+]([O-])=O)cc(c1C)O)([O-])=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LDLo subcutaneous 20mg/kg (20mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 53, Pg. 58, 1935.
pigeon LD50 intramuscular 6mg/kg (6mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 53, Pg. 58, 1935.
rat LD50 intraperitoneal 24800ug/kg (24.8mg/kg)   British Journal of Experimental Pathology. Vol. 50, Pg. 277, 1969.
rat LD50 oral 25mg/kg (25mg/kg)   "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 678, 1986.
rat LD50 skin 20mg/kg (20mg/kg)   "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 678, 1986.
rat LD50 subcutaneous 12mg/kg (12mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 53, Pg. 58, 1935.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 2.270 (none)   EST
Water Solubility 13 mg/L 15 EXP
Vapor Pressure 5.48E-06 mm Hg 25 EST
Henry's Law Constant 9.63E-12 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 5.88E-13 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.