1,3-Phenylenediamine sulfate

C₆H₁₀N₂O₄SCAS 541-70-8206.22 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 swallowed87.5% of notifiers
H302 Harmful if swallowed12.5% of notifiers
H311 Toxic in contact with skin12.5% of notifiers
H312+H332 Harmful in contact with skin or if inhaled75% of notifiers
H312 Harmful in contact with skin87.5% of notifiers
H317 May cause an allergic skin reaction87.5% of notifiers
H319 Causes serious eye irritation75% of notifiers
H331 Toxic if inhaled12.5% of notifiers
H332 Harmful if inhaled87.5% of notifiers
H411 Toxic to aquatic life with long lasting effects75% of notifiers

Aggregated from 8 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, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P321, P330, P333+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

541-70-8

SMILES

Nc1cccc(N)c1.O=S(=O)(O)O

InChIKey

LDXYDHGRKFMULJ-UHFFFAOYSA-N

InChI

InChI=1S/C6H8N2.H2O4S/c7-5-2-1-3-6(8)4-5;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

1,3-Benzenediamine, sulfate (1:1)
m-Phenylenediamine, sulfate (1:1)

Work with 1,3-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.

M-Phenylenediamine108-45-2Free base m-Phenylenediamine hydrochloride541-69-5Salt

Similar compounds

Aniline sulfate542-16-572 % similar (3-Aminophenyl)boronic acid hemisulfate66472-86-468 % similar 2-Chloro-p-phenylenediamine sulfate61702-44-159 % similar 2-Chloro-p-phenylenediamine sulfate6219-71-259 % similar Metanilic acid121-47-157 % similar Phenol, 2,4-diamino-, sulfate (1:?)74283-34-456 % similar p-Aminophenol sulfate63084-98-055 % similar 2,5-Diaminotoluene sulfate615-50-955 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,4-Benzenediamine sulfate16245-77-5 Methyl [[(methoxycarbonyl)amino](methylthio)methylene]carbamate34840-23-8 Phenylhydrazine sulfate52033-74-6 1,2-Phenylenediamine sulfate74710-09-1

Elsewhere

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