4-Nitro-m-phenylenediamine sulfate

C₆H₉N₃O₆SCAS 200295-57-4251.21 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

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

200295-57-4

SMILES

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

InChIKey

STFQGUXLVLJZDB-UHFFFAOYSA-N

InChI

InChI=1S/C6H7N3O2.H2O4S/c7-4-1-2-6(9(10)11)5(8)3-4;1-5(2,3)4/h1-3H,7-8H2;(H2,1,2,3,4)

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Names and synonyms

1 names

1,3-Benzenediamine, 4-nitro-, sulfate (1:1)

Work with 4-Nitro-m-phenylenediamine sulfate

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.

4-Nitro-m-phenylenediamine5131-58-8Free base

Similar compounds

2-Nitro-4-phenylenediamine5307-14-258 % similar 3,4-Dinitroaniline610-41-357 % similar Phenol, 2,4-diamino-, sulfate (1:?)74283-34-455 % similar 4-Amino-2-nitrophenol119-34-651 % similar 5-Chloro-2-nitroaniline1635-61-651 % similar 5-Fluoro-2-nitrobenzenamine2369-11-151 % similar 3-Fluoro-4-nitrobenzenamine2369-13-351 % similar 5-Methyl-2-nitroaniline578-46-151 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

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

Elsewhere

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