3-Amino-4-methylbenzenesulfonic acid

C7H9NO3SCAS 618-03-1187.21 g/mol

Open in Covalent MOL file
SOOOHH2N
Primary amineSulfonic acid

Properties

Molecular formula
C7H9NO3S
Molar mass
187.21 g/mol
Exact mass
187.0303 Da
logP
0.82Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P280, P305+P351+P338, P337+P317

Identifiers

CAS number
618-03-1
SMILES
Cc1ccc(S(=O)(=O)O)cc1N
InChIKey
DTNODBHGOLWROS-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)

Weigh it out

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

Names and synonyms

8 names
  • Benzenesulfonic acid, 3-amino-4-methyl-
  • p-Toluenesulfonic acid, 3-amino-
  • 3-Amino-p-toluenesulfonic acid
  • 2-Amino-4-toluenesulfonic acid
  • 1-Amino-2-methyl-5-benzenesulfonic acid
  • 2-Methyl-5-sulfoaniline
  • NSC 7922
  • 3-Amino-4-methylbenzene-1-sulfonic acid

Work with 3-Amino-4-methylbenzenesulfonic 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

Similar compounds

3,4-Diaminobenzenesulfonic acid7474-78-468 % similar 2-Amino-1,4-benzenedisulfonic acid98-44-264 % similar 3-Amino-4-methylbenzenesulfonamide6274-28-862 % similar 3-Amino-4-hydroxybenzenesulfonic acid98-37-362 % similar 2-Aminoanisole-4-sulfonic acid98-42-061 % similar 3,5-Diamino-4-methylbenzenesulfonic acid98-25-961 % similar 3-Amino-4-chlorobenzenesulfonic acid98-36-260 % similar Aniline-2,4-disulfonic acid137-51-959 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Methoxybenzenesulfonamide1129-26-6 5-Amino-2-methylbenzenesulfonic acid118-88-7 4-Pyridineethanesulfonic acid53054-76-5 2-Pyridineethanesulfonic acid68922-18-9 (4-Hydroxy-thiazol-2-yl)acetic acid ethyl ester79878-57-2 2-Amino-5-methylbenzenesulfonic acid88-44-8 2-Amino-4-(methylsulfonyl)phenol98-30-6 4-Amino-3-methylbenzenesulfonic acid98-33-9

Elsewhere

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