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Substance Name: 4-Nitrocatechol
RN: 3316-09-4
UNII: SW60NG75EN
InChIKey: XJNPNXSISMKQEX-UHFFFAOYSA-N

Molecular Formula

  • C6-H5-N-O4

Molecular Weight

  • 155.109
 
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Names and Synonyms

Name of Substance

  • 4-Nitrocatechol

Synonyms

  • 4-Nitropyrocatechol
  • EINECS 222-009-0
  • NSC 80651
  • UNII-SW60NG75EN

Systematic Name

  • 4-Nitropyrocatechol

Registry Numbers

CAS Registry Number

  • 3316-09-4

FDA UNII

  • SW60NG75EN

System Generated Number

  • 0003316094

Structure Descriptors

InChI

1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H

InChIKey

XJNPNXSISMKQEX-UHFFFAOYSA-N

Smiles

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

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 174-176 deg C   EXP
log P (octanol-water) 1.66 (none)   EXP
Water Solubility 1.05E+04 mg/L 25 EST
Vapor Pressure 2.27E-05 mm Hg 25 EST
Henry's Law Constant 2.30E-13 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.15E-12 cm3/molecule-sec 25 EST

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