2-Chloro-1,4-diaminobenzene monosulfate

C₆H₉ClN₂O₄SCAS 61702-44-1240.66 g/mol

Open in Covalent MOL file

Aryl halide Primary amine

Properties

Molecular formula: C₆H₉ClN₂O₄S
Molar mass: 240.66 g/mol
Exact mass: 239.9972 Da
logP: 0.85Crippen estimate
Polar surface area: 126.6 Å²
H-bond donors / acceptors: 4 / 4
Rotatable bonds: 0

Identifiers

CAS number

61702-44-1

SMILES

Nc1ccc(N)c(Cl)c1.O=S(=O)(O)O

InChIKey

GQFGHCRXPLROOF-UHFFFAOYSA-N

InChI

InChI=1S/C6H7ClN2.H2O4S/c7-5-3-4(8)1-2-6(5)9;1-5(2,3)4/h1-3H,8-9H2;(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, 2-chloro-, sulfate (1:1)
2-Chlorobenzene-1,4-diamine; sulfuric acid

Work with 2-Chloro-1,4-diaminobenzene monosulfate

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

Similar compounds

2-Chloro-P-phenylenediamine615-66-769 % similar 2,5-Diaminotoluene sulfate615-50-961 % similar 1,3-Phenylenediamine sulfate541-70-859 % similar Phenol, 2,4-diamino-, sulfate (1:?)74283-34-458 % similar 2,5-Diaminoanisole sulfate66671-82-758 % similar Benzene-1,4-diamine; hydroxy hydrogen sulfite16245-77-557 % similar 2-(2,5-Diaminophenyl)ethanol sulfate (1:1)93841-25-955 % similar 2,4-Diaminoanisole sulfate39156-41-754 % similar

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

Same formula

C.I. Oxidation base 13A6219-71-2

Elsewhere

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