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586-11-8

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Basic Information
CAS No.: 586-11-8
Name: 3,5-DINITROPHENOL
Article Data: 19
Molecular Structure:
Molecular Structure of 586-11-8 (3,5-DINITROPHENOL)
Formula: C6H4 N2 O5
Molecular Weight: 184.108
Synonyms: 3,5-Dinitrophenol;Phenol, q-dinitro-
Density: 1.65g/cm3
Melting Point: 125.1°C
Boiling Point: 341.1°Cat760mmHg
Flash Point: 157.2°C
Solubility: 13.42g/L(51.6 oC)
Safety: A poison by unspecified routes. When heated to decomposition it emits toxic fumes of NOx. See also 2,4-DINITROPHENOL.
PSA: 111.87000
LogP: 2.25500
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Chemistry

Molecular Structure of 3,5-Dinitrofenol (586-11-8):

IUPAC Name: 3,5-Dinitrophenol
Molecular Formula: C6H4N2O5
Molecular Weight: 184.106360 g/mol
XLogP3: 2.4
H-Bond Donor: 1
H-Bond Acceptor: 5
Canonical SMILES: C1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]
InChI: InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H
InChIKey: UEMBNLWZFIWQFL-UHFFFAOYSA-N
Index of Refraction: 1.66
Molar Refractivity: 41.22 cm3
Molar Volume: 111.5 cm3
Surface Tension: 79.6 dyne/cm
Density: 1.65 g/cm3
Flash Point: 157.2 °C
Enthalpy of Vaporization: 60.78 kJ/mol
Boiling Point: 341.1 °C at 760 mmHg
Vapour Pressure: 4.17E-05 mmHg at 25 °C
Water Solubility: 1929 mg/L at 25 °C
BRN: 1879348

Toxicity Data With Reference

1.    

unk-rat LD50:45 mg/kg

     JPPMAB    Journal of Pharmacy and Pharmacology. 11 (1959),462.
2.    

unk-mus LD50:50 mg/kg

     JPPMAB    Journal of Pharmacy and Pharmacology. 11 (1959),462.
3.    

unk-dog LDLo:500 mg/kg

     JPPMAB    Journal of Pharmacy and Pharmacology. 11 (1959),462.

Safety Profile

Safety Information of 3,5-Dinitrofenol (586-11-8):
RIDADR: 1320
HazardClass: 4.1
PackingGroup: I
A poison by unspecified routes. When heated to decomposition it emits toxic fumes of NOx. See also 2,4-DINITROPHENOL.

Specification

  3,5-Dinitrofenol (586-11-8) is known as 3,5-Dinitrofenol [Czech] ; 3,5-Dinitrophenol ; 4-06-00-01385 (Beilstein Handbook Reference) ; AI3-28910 ; Phenol, 3,5-dinitro- .