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Substance Name: 2,6-Xylenol, 4-nitro-
RN: 2423-71-4
InChIKey: FNORUNUDZNWQFF-UHFFFAOYSA-N

Molecular Formula

  • C8-H9-N-O3

Molecular Weight

  • 167.163
 
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Names and Synonyms

Synonyms

  • 2,6-Dimethyl-4-nitrophenol
  • 4-06-00-03123 (Beilstein Handbook Reference)
  • 4-Nitro-2,6-dimethylphenol
  • 4-Nitro-2,6-xylenol
  • AI3-19039
  • BRN 1873275
  • EINECS 219-353-9
  • NSC 2990

Systematic Names

  • 2,6-Xylenol, 4-nitro-
  • 4-Nitro-2,6-xylenol
  • Phenol, 2,6-dimethyl-4-nitro- (9CI)

Registry Numbers

CAS Registry Number

  • 2423-71-4

System Generated Number

  • 0002423714

Structure Descriptors

InChI

1S/C8H9NO3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4,10H,1-2H3

InChIKey

FNORUNUDZNWQFF-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 500mg/kg (500mg/kg)   "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 64, 1954.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 168 dec deg C   EXP
pKa Dissociation Constant 7.07 (none) 25 EXP
log P (octanol-water) 3.000 (none)   EST
Water Solubility 657 mg/L 25 EST
Vapor Pressure 1.92E-04 mm Hg 25 EST
Henry's Law Constant 2.69E-09 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.21E-12 cm3/molecule-sec 25 EST

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