Methyl p-toluenesulfonate
Properties
- Molecular formula
- C8H10O3S
- Molar mass
- 186.22 g/mol
- Exact mass
- 186.0351 Da
- Density
- 1.23–1.238 g/mL (at 25 °C)
- Melting point
- 28–29 °C
- Boiling point
- 292 °C
- Flash point
- 152.2 °C (open cup)
- logP
- 1.33Crippen estimate
- Polar surface area
- 43.4 Ų
- H-bond donors / acceptors
- 0 / 3
- Rotatable bonds
- 2
Hazards
Danger
- H302 Harmful if swallowed100% of notifiers
- H311 Toxic in contact with skin29.9% of notifiers
- H314 Causes severe skin burns and eye damage22.8% of notifiers
- H315 Causes skin irritation76.9% of notifiers
- H317 May cause an allergic skin reaction97.2% of notifiers
- H319 Causes serious eye irritation35% of notifiers
- H335 May cause respiratory irritation26.2% of notifiers
- H411 Toxic to aquatic life with long lasting effects29.6% of notifiers
Aggregated from 351 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P260, P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P363, P391, P403+P233, P405, P501
Identifiers
CAS number
80-48-8SMILES
COS(=O)(=O)c1ccc(C)cc1InChIKey
VUQUOGPMUUJORT-UHFFFAOYSA-NInChI
InChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
11 names
- Benzenesulfonic acid, 4-methyl-, methyl ester
- p-Toluenesulfonic acid, methyl ester
- Methyl tosylate
- Methyl p-tosylate
- p-Methylbenzenesulfonic acid methyl ester
- Methyl toluene-4-sulfonate
- Methyl 4-methylbenzenesulfonate
- Methyl p-methylbenzenesulfonate
- Methyl toluenesulfonate
- Toluene-4-sulfonic acid methyl ester
- NSC 406335
Work with Methyl p-toluenesulfonate
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
Similar compounds
p-Toluenesulfonic anhydride4124-41-869 % similar
Methyl benzenesulfonate80-18-263 % similar
Ethylene glycol ditosylate6315-52-262 % similar
1,3-Propanediol ditosylate5469-66-958 % similar
Ethyl p-toluenesulfonate80-40-058 % similar
2-Methoxyethyl p-toluenesulfonate17178-10-858 % similar
2-Fluoroethyl p-toluenesulfonate383-50-658 % similar
Triethylene glycol ditosylate19249-03-756 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds