2,5-Diaminotoluene sulfate

C₇H₁₂N₂O₄SCAS 615-50-9220.24 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇H₁₂N₂O₄S
Molar mass: 220.24 g/mol
Exact mass: 220.0518 Da
Density: 1.366 g/mL (at 20 °C)
Melting point: 40.6 °C
pKa: 2.77 (calculated), 6.39
Water solubility: 5.03 g/L (20 °C)
logP: 0.51Crippen estimate
Polar surface area: 126.6 Å²
H-bond donors / acceptors: 4 / 4
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowedAcute toxicity, oral
H312 Harmful in contact with skinAcute toxicity, dermal
H317 May cause an allergic skin reactionSensitization, Skin
H332 Harmful if inhaledAcute toxicity, inhalation
H411 Toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 612-030-00-7[1]), via PubChem.

Precautionary statements

P261, P264, P270, P271, P272, P273, P280, P301+P316, P302+P352, P304+P340, P317, P321, P330, P333+P317, P362+P364, P391, P405, P501

Identifiers

CAS number

615-50-9

SMILES

Cc1cc(N)ccc1N.O=S(=O)(O)O

InChIKey

KZTWOUOZKZQDMN-UHFFFAOYSA-N

InChI

InChI=1S/C7H10N2.H2O4S/c1-5-4-6(8)2-3-7(5)9;1-5(2,3)4/h2-4H,8-9H2,1H3;(H2,1,2,3,4)

Weigh it out

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

Names and synonyms

5 names

1,4-Benzenediamine, 2-methyl-, sulfate (1:1)
Toluene-2,5-diamine, sulfate (1:1)
C.I. 76043
NSC 1703
2-Methylbenzene-1,4-diamine sulfate

Work with 2,5-Diaminotoluene 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.

2,5-Diaminotoluene95-70-5Free base 2-Methylbenzene-1,4-diamine dihydrochloride615-45-2Salt

Similar compounds

5-Amino-2-methylphenol sulfate183293-62-164 % similar 2,5-Diaminoanisole sulfate66671-82-762 % similar 2-Chloro-p-phenylenediamine sulfate61702-44-161 % similar 2-Chloro-p-phenylenediamine sulfate6219-71-261 % similar Phenol, 2,4-diamino-, sulfate (1:?)74283-34-458 % similar 2,4-Diaminoanisole sulfate39156-41-758 % similar 1,4-Benzenediamine sulfate16245-77-557 % similar Hydroxyethyl-p-phenylenediamine sulfate93841-25-955 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

S-Nitroso-N-acetyl-DL-penicillamine67776-06-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook