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Substance Name: 3,4-Dinitrophenol
RN: 577-71-9
UNII: I108F156M4
InChIKey: AKLOLDQYWQAREW-UHFFFAOYSA-N

Classification Code

  • Mutation Data

Molecular Formula

  • C6-H4-N2-O5

Molecular Weight

  • 184.107
 
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Names and Synonyms

Name of Substance

  • 3,4-Dinitrophenol

Synonyms

  • 3,4-Dinitrofenol
  • 3,4-Dinitrofenol [Czech]
  • 3,4-Dinitrophenol
  • 3,4-DNP
  • 4-06-00-01384 (Beilstein Handbook Reference)
  • 6,5-Dinitrophenol
  • BRN 1969398
  • CCRIS 3105
  • EINECS 209-415-3
  • UNII-I108F156M4

Systematic Names

  • 3,4-Dinitrophenol
  • Phenol, 3,4-dinitro-

Registry Numbers

CAS Registry Number

  • 577-71-9

FDA UNII

  • I108F156M4

System Generated Number

  • 0000577719

Structure Descriptors

InChI

1S/C6H4N2O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H

InChIKey

AKLOLDQYWQAREW-UHFFFAOYSA-N

Smiles

c1(c(cc(O)cc1)[N+](=O)[O-])[N+](=O)[O-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LDLo intraperitoneal 500mg/kg (500mg/kg)   Journal of Pharmacy and Pharmacology. Vol. 11, Pg. 462, 1959.
mouse LD50 intraperitoneal 112mg/kg (112mg/kg)   Journal of Pharmacy and Pharmacology. Vol. 11, Pg. 462, 1959.
rat LD50 intraperitoneal 98mg/kg (98mg/kg)   Journal of Pharmacy and Pharmacology. Vol. 11, Pg. 462, 1959.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 134 deg C   EXP
pKa Dissociation Constant 5.42 (none) 25 EXP
log P (octanol-water) 1.730 (none)   EST
Water Solubility 6.05E+04 mg/L 82 EXP
Vapor Pressure 1.20E-05 mm Hg 25 EST
Henry's Law Constant 8.73E-12 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 5.04E-13 cm3/molecule-sec 25 EST

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