Nitro-1,4-benzenediamine sulfate (1:1)

C₆H₉N₃O₆SCAS 68239-83-8251.21 g/mol

Open in Covalent MOL file

Nitro Primary amine

Properties

Molecular formula: C₆H₉N₃O₆S
Molar mass: 251.21 g/mol
Exact mass: 251.0212 Da
logP: 0.11Crippen estimate
Polar surface area: 169.8 Å²
H-bond donors / acceptors: 4 / 6
Rotatable bonds: 1

Hazards

Warning

H317 May cause an allergic skin reaction100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, P501

Identifiers

CAS number

68239-83-8

SMILES

Nc1ccc(N)c([N+](=O)[O-])c1.O=S(=O)(O)O

InChIKey

XRALJHVEDJNLBL-UHFFFAOYSA-N

InChI

InChI=1S/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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names

1,4-Benzenediamine, 2-nitro-, sulfate (1:1)
p-Phenylenediamine, nitro-, sulfate
2-Nitro-1,4-benzenediamine sulfate
2-Nitrobenzene-1,4-diamine sulfate

Work with Nitro-1,4-benzenediamine sulfate (1:1)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

2-Nitro-4-phenylenediamine5307-14-2Free base

Similar compounds

4-Amino-3-nitrobenzenesulfonic acid616-84-260 % similar 4-Nitro-m-phenylenediamine5131-58-858 % similar 3,4-Dinitroaniline610-41-357 % similar 4-Amino-2-nitrophenol119-34-655 % similar 4-Amino-3-nitrophenol610-81-155 % similar 2,4-Dinitroaniline97-02-954 % similar 2,5-Diaminotoluene sulfate615-50-954 % similar 2-Chloro-p-phenylenediamine sulfate61702-44-154 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Nitro-m-phenylenediamine sulfate200295-57-4

Elsewhere

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