1,4-Benzenediamine sulfate

C₆H₁₀N₂O₄SCAS 16245-77-5206.22 g/mol

Open in Covalent MOL file

Primary amine

Properties

Molecular formula: C₆H₁₀N₂O₄S
Molar mass: 206.22 g/mol
Exact mass: 206.0361 Da
logP: 0.20Crippen estimate
Polar surface area: 126.6 Å²
H-bond donors / acceptors: 4 / 4
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed98.1% of notifiers
H311 Toxic in contact with skin49.1% of notifiers
H317 May cause an allergic skin reaction96.2% of notifiers
H319 Causes serious eye irritation83% of notifiers
H331 Toxic if inhaled49.1% of notifiers
H400 Very toxic to aquatic life71.7% of notifiers
H410 Very toxic to aquatic life with long lasting effects92.5% of notifiers
H411 Toxic to aquatic life with long lasting effects13.2% of notifiers

Aggregated from 53 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P333+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

16245-77-5

SMILES

Nc1ccc(N)cc1.O=S(=O)(O)O

InChIKey

UFPKLWVNKAMAPE-UHFFFAOYSA-N

InChI

InChI=1S/C6H8N2.H2O4S/c7-5-1-2-6(8)4-3-5;1-5(2,3)4/h1-4H,7-8H2;(H2,1,2,3,4)

Weigh it out

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

Names and synonyms

2 names

1,4-Benzenediamine, sulfate (1:1)
Benzene-1,4-diamine; hydroxy hydrogen sulfite

Work with 1,4-Benzenediamine 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.

P-Phenylenediamine106-50-3Free base 1,4-Diaminobenzene dihydrochloride624-18-0Salt

Similar compounds

p-Aminophenol sulfate63084-98-078 % similar Aniline sulfate542-16-577 % similar 4,4′-Diaminodiphenylamine sulfate53760-27-375 % similar Dimethyl-p-phenylenediamine sulfate536-47-067 % similar N,N-Dimethyl-p-phenylenediamine sulfate6219-73-467 % similar 1,4-Benzenediamine, N1-phenyl-, sulfate (2:1)4698-29-764 % similar Diethyl-p-phenylenediamine sulfate6283-63-260 % similar Phenol, 2,4-diamino-, sulfate (1:?)74283-34-459 % similar

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

Same formula

Methyl N-[[(methoxycarbonyl)amino](methylthio)methylene]carbamate34840-23-8 Phenylhydrazine sulfate52033-74-6 1,3-Phenylenediamine sulfate541-70-8 1,2-Phenylenediamine sulfate74710-09-1

Elsewhere

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