p-Toluenesulfonic acid monohydrate
Properties
- Molecular formula
- C7H10O4S
- Molar mass
- 190.21 g/mol
- Exact mass
- 190.0300 Da
- Melting point
- 104.8–105.5 °C
- Boiling point
- 92–119 °C
- logP
- 0.42Crippen estimate
- Polar surface area
- 85.9 Ų
- H-bond donors / acceptors
- 1 / 2
- Rotatable bonds
- 1
Hazards
Danger
- H314 Causes severe skin burns and eye damage20.5% of notifiers
- H315 Causes skin irritation88.6% of notifiers
- H318 Causes serious eye damage71.4% of notifiers
- H319 Causes serious eye irritation22.1% of notifiers
- H335 May cause respiratory irritation90.2% of notifiers
Aggregated from 924 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501
Identifiers
CAS number
6192-52-5SMILES
Cc1ccc(S(=O)(=O)O)cc1.OInChIKey
KJIFKLIQANRMOU-UHFFFAOYSA-NInChI
InChI=1S/C7H8O3S.H2O/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);1H2Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
7 names
- Benzenesulfonic acid, 4-methyl-, hydrate (1:1)
- p-Toluenesulfonic acid, monohydrate
- Benzenesulfonic acid, 4-methyl-, monohydrate
- 4-Toluenesulfonic acid monohydrate
- 4-Methylbenzenesulfonic acid monohydrate
- Tosic acid monohydrate
- para-Toluene sulfonic acid monohydrate
Work with p-Toluenesulfonic acid monohydrate
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
Boiling point under vacuumAt any pressure, from its normal boiling point
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.
p-Toluenesulfonic acid104-15-4Anhydrous
Sodium p-toluenesulfonate657-84-1Salt
Pyridinium p-toluenesulfonate24057-28-1Salt
Collidinium P-toluenesulfonate59229-09-3Salt
Ferric p-toluenesulfonate77214-82-5Salt
Trump IR134127-48-3Salt
O-Benzylglycine toluene-p-sulphonate1738-76-7Salt
L-Alanine benzyl ester tosylate42854-62-6Salt
Valine benzyl ester 4-toluenesulfonate16652-76-9Salt
1-Cyclohexyl-3-(2-morpholinoethyl)carbodiimide metho-p-toluenesulfonate2491-17-0Salt
1-Cyclohexyl-3-(2-morpholinoethyl)carbodiimide metho-p-toluenesulfonate4641-47-8Salt
L-Aspartic acid dibenzyl ester tosylate2886-33-1Salt
Similar compounds
(1,1'-Biphenyl)-4,4'-disulfonic acid5314-37-456 % similar
4-Hydroxybenzenesulfonic acid98-67-952 % similar
2,5-Dimethylbenzenesulfonic acid609-54-152 % similar
Sulfanilic acid121-57-350 % similar
4-Iodobenzenesulphonic acid13035-63-750 % similar
4-Fluorobenzenesulfonic acid368-88-750 % similar
Naphthalene-2-sulfonic acid hydrate6036-00-650 % similar
Ethylene glycol ditosylate6315-52-250 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.