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2-Nitro-1,4-benzenediamine sulfate (68239-83-8)

Identification
Name:2-Nitro-1,4-benzenediamine sulfate
Synonyms:Dye GS;29467-01-4;2-Nitrol-p-phenylenediamine;2-NPPD;Zoba Brown RR;Oxidation Base 22;NCI-C02222;p-Phenylenediamine, 2-nitro-;1,4-Benzenediamine, 2-nitro-;CI 76070;3-13-00-00271 (Beilstein Handbook Reference);138875-97-5;C.I. Oxidation Base 22;Ursol Brown RR;2-N-p-PDA;2-Nitro-para-phenylenediamine;2-Nitro-4-phenylenediamine;2-Nitrobenzene-1,4-diammonium sulphate;2-nitrobenzene-1,4-diamine; sulfuric acid;2-nitrobenzene-1,4-diamine;Nitro-p-phenylenediamine;5307-14-2;Durafur Brown;2-Nitro-p-phenylenediamine, sulfate;1,4-Benzenediamine, 2-nitro-, sulfate (1:1);C.I. 76070;CI Oxidation Base 22;o-Nitro-p-phenylenediamine;2-Nitrol-para-phenylenediamine;1,4-Diaminonitrobenzol [German];Fourrine 36;2-Nitro-P-Phenylene Diamine Sulfate;2-nirto-p-phenylene diamine sulfate;2-nitro-1,4-benzenediamine sulfate;2-nitro-p-phenylenediamine sulfate (1:1);2-Nitro-P-Phenylene Diamine Sulfate,68239-83-8;2 Nitro para Phenylenediamine Sul...;2-Nitro-p-phenylenediamine sulfate;
CAS:68239-83-8
EINECS: 269-477-2
Molecular Formula: C6H7N3O2.H2SO4
Molecular Weight: 251.21
InChI: InChI=1/C6H7N3O2.H2O4S/c7-4-1-2-5(8)6(3-4)9(10)11;1-5(2,3)4/h1-3H,7-8H2;(H2,1,2,3,4)
Molecular Structure: (C6H7N3O2.H2SO4) Dye GS;29467-01-4;2-Nitrol-p-phenylenediamine;2-NPPD;Zoba Brown RR;Oxidation Base 22;NCI-C02222;p-Ph...
Properties
Melting Point: 140 deg C
Solubility:Slightly sol in water (0.18% w/w); ethanol, polar organic compounds and benzene; soluble in acetone and diethyl ether
In water, 2.49X10+4 mg/L at 25 deg C (est)
Specification:

The 2-Nitro-1,4-benzenediamine sulfate is an organic compound with the formula C6H7N3O2.H2SO4. The IUPAC name of this chemical is 2-nitrobenzene-1,4-diamine; sulfuric acid. With the CAS registry number 68239-83-8, it is also named as 1,4-Benzenediamine, 2-nitro-, sulfate (1:1). The product's categories is intermediates of dyes and pigments. The other registry number is 138875-97-5. In addition, this chemical is used as pharmaceutical intermediate.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.91; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 4; (9)#Freely Rotating Bonds: 3; (10)Flash Point: 186.9 °C; (11)Enthalpy of Vaporization: 63.42 kJ/mol; (12)Boiling Point: 385.4 °C at 760 mmHg; (13)Vapour Pressure: 3.83E-06 mmHg at 25°C; (14)Exact Mass: 251.021206; (15)MonoIsotopic Mass: 251.021206; (16)Topological Polar Surface Area: 181; (17)Heavy Atom Count: 16; (18)Complexity: 238.

People can use the following data to convert to the molecule structure. 
1. SMILES: O=[N+]([O-])c1cc(ccc1N)N.O=S(=O)(O)O;
2. InChI: InChI=1/C6H7N3O2.H2O4S/c7-4-1-2-5(8)6(3-4)9(10)11;1-5(2,3)4/h1-3H,7-8H2;(H2,1,2,3,4).

Color: Almost black needles with dark-green luster
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