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Basic Information
CAS No.: 5347-12-6
Name: 2,4-Dinitrothiophene
Molecular Structure:
Molecular Structure of 5347-12-6 (2,4-Dinitrothiophene)
Formula: C4H2N2O4S
Molecular Weight: 174.137
Synonyms: Thiophene,4-dinitro;Thiophene,2,4-dinitro;3,5-dinitrothiophene;2,4-Dinitro-thiophen;2,4-dinitro-thiophene;
Density: 1.697g/cm3
Melting Point: 56°C
Boiling Point: 312.4°C at 760 mmHg
Flash Point: 142.8°C
Safety: Poison by intraperitoneal, intravenous, and parenteral routes. Mutation data reported. When heated to decomposition it emits very toxic fumes of NOx and SOx. See also NITRO COMPOUNDS.
PSA: 119.88000
LogP: 2.61090
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Chemistry

Product Name: 2,4-Dinitrothiophene (CAS NO.5347-12-6)


Molecular Formula: C4H2N2O4S
Molecular Weight: 174.14g/mol
Mol File: 5347-12-6.mol
Boiling point: 312.4 °C at 760 mmHg
Flash Point: 142.8 °C
Density: 1.697 g/cm3
Surface Tension: 74.4 dyne/cm
Enthalpy of Vaporization: 53.14 kJ/mol
Vapour Pressure: 0.000971 mmHg at 25°C
XLogP3-AA: 1.6
H-Bond Donor: 0
H-Bond Acceptor: 4
Structure Descriptors of 2,4-Dinitrothiophene (CAS NO.5347-12-6):
  IUPAC Name: 2,4-dinitrothiophene
  Canonical SMILES: C1=C(SC=C1[N+](=O)[O-])[N+](=O)[O-]
  InChI: InChI=1S/C4H2N2O4S/c7-5(8)3-1-4(6(9)10)11-2-3/h1-2H 
  InChIKey: RZKBGZBDWAUWMC-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

mmo-sat 50 µmol/L

     MUREAV    Mutation Research. 118 (1983),153.
2.    

mmo-klp 500 µmol/L

     MUREAV    Mutation Research. 118 (1983),153.
3.    

ipr-mus LDLo:1 mg/kg

     HBTXAC    Handbook of Toxicology, Volumes I-V. 5 (1959),171.
4.    

ivn-mus LD50:32 mg/kg

     CBCCT*    “Summary Tables of Biological Tests” National Research Council Chemical-Biological Coordination Center. 6 (1954),143.
5.    

par-mus LDLo:40 mg/kg

     CBCCT*    “Summary Tables of Biological Tests” National Research Council Chemical-Biological Coordination Center. 7 (1955),695.

Safety Profile

Poison by intraperitoneal, intravenous, and parenteral routes. Mutation data reported. When heated to decomposition it emits very toxic fumes of NOx and SOx. See also NITRO COMPOUNDS.

Specification

 2,4-Dinitrothiophene , its CAS NO. is 5347-12-6, the synonyms are 5-17-01-00315 (Beilstein Handbook Reference) ; AI3-18386 ; BRN 0156596 ; NSC 3746 ; Thiophene, 2,4-dinitro- .