chempirical

2-Amino-5-methylbenzenesulfonic acid

C7H9NO3SCAS 88-44-8187.21 g/mol

Open in Covalent MOL file
NH2SOOOH
Primary amineSulfonic acid

Properties

Molecular formula
C7H9NO3S
Molar mass
187.21 g/mol
Exact mass
187.0303 Da
Melting point
93 °C
logP
0.82Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
1

Hazards

Danger
Corrosive (GHS05)

Aggregated from 164 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number
88-44-8
SMILES
Cc1ccc(N)c(S(=O)(=O)O)c1
InChIKey
LTPSRQRIPCVMKQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO3S/c1-5-2-3-6(8)7(4-5)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

15 names · show all
  • Benzenesulfonic acid, 2-amino-5-methyl-
  • m-Toluenesulfonic acid, 6-amino-
  • PTMS
  • PTMSA
  • p-Toluidine-m-sulfonic acid
  • 6-Amino-m-toluenesulfonic acid
  • 4-Aminotoluene-3-sulfonic acid
  • 4-Methylaniline-2-sulfonic acid
  • p-Toluidine-2-sulfonic acid
  • 2-Amino-5-methyl-1-benzenesulfonic acid
  • 4-Methyl-2-sulfoaniline
  • 4B Acid
  • 1-Amino-4-methylbenzene-2-sulfonic acid
  • NSC 7544
  • 4-Amino-1-methylbenzene-3-sulfonic acid

Reactions

Work with 2-Amino-5-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

Aniline-2,4-disulfonic acid137-51-964 % similar 2,5-Dimethylbenzenesulfonic acid609-54-164 % similar 2,5-Diaminobenzenesulfonic acid88-45-964 % similar 2-Amino-5-methoxybenzenesulfonic acid13244-33-261 % similar 2-Amino-5-chlorobenzenesulfonic acid133-74-460 % similar 2-Amino-4,5-dimethylbenzenesulfonic acid56375-83-859 % similar 2,4-Dimethylbenzenesulfonic acid88-61-959 % similar 4,6-Diamino-1,3-benzenedisulfonic acid137-50-858 % 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 3-Amino-4-methylbenzenesulfonic acid618-03-1 2-Pyridineethanesulfonic acid68922-18-9 2-Amino-4-(methylsulfonyl)phenol98-30-6 4-Amino-3-methylbenzenesulfonic acid98-33-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook