2-Amino-3,5-dimethylbenzenesulfonic acid

C₈H₁₁NO₃SCAS 88-22-2201.24 g/mol

Open in Covalent MOL file

Primary amine Sulfonic acid

Properties

Molecular formula: C₈H₁₁NO₃S
Molar mass: 201.24 g/mol
Exact mass: 201.0460 Da
logP: 1.13Crippen estimate
Polar surface area: 80.4 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin31% of notifiers
H315 Causes skin irritation31% of notifiers
H319 Causes serious eye irritation69% of notifiers
H412 Harmful to aquatic life with long lasting effects31% of notifiers

Aggregated from 29 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

88-22-2

SMILES

Cc1cc(C)c(N)c(S(=O)(=O)O)c1

InChIKey

CFCXQQUQLZIZPI-UHFFFAOYSA-N

InChI

InChI=1S/C8H11NO3S/c1-5-3-6(2)8(9)7(4-5)13(10,11)12/h3-4H,9H2,1-2H3,(H,10,11,12)

Weigh it out

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

Names and synonyms

10 names

Benzenesulfonic acid, 2-amino-3,5-dimethyl-
3,5-Xylenesulfonic acid, 2-amino-
C.I. 24855
2-Amino-3,5-xylenesulfonic acid
1-Amino-2,4-dimethylbenzene-6-sulfonic acid
4,6-Dimethylaniline-2-sulfonic acid
NSC 7548
2,4-Dimethyl-6-sulfoaniline
2,4-Dimethylaniline-6-sulfonic acid
2-Amino-3,5-dimethylbenzene-1-sulfonic acid

Work with 2-Amino-3,5-dimethylbenzenesulfonic acid

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.

Sodium 2,4-dimethylaniline-6-sulfonate64501-85-5Salt

Similar compounds

2,4,6-Trimethylbenzenesulfonic acid3453-83-658 % similar 2,5-Dimethylbenzenesulfonic acid609-54-157 % similar 2,4-Dimethylbenzenesulfonic acid88-61-957 % similar 2-Amino-5-methylbenzenesulfonic acid88-44-854 % similar 2,4,6-Trimethylaniline88-05-153 % similar 2,5-Diamino-1,3-benzenedisulfonic acid6409-48-953 % similar 5-Amino-2-methylbenzenesulfonic acid118-88-750 % similar 2-Amino-4-chloro-5-methylbenzenesulfonic acid88-51-746 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(1-Pyridinio)-1-propanesulfonate15471-17-7 2-Amino-4,5-dimethylbenzenesulfonic acid56375-83-8

Elsewhere

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