Propyl 4-methylbenzenesulfonate
Properties
- Molecular formula
- C10H14O3S
- Molar mass
- 214.28 g/mol
- Exact mass
- 214.0664 Da
- Melting point
- below −20 °C
- Boiling point
- 138 °C
- logP
- 2.11Crippen estimate
- Polar surface area
- 43.4 Ų
- H-bond donors / acceptors
- 0 / 3
- Rotatable bonds
- 4
Hazards
Warning
- H302 Harmful if swallowed40% of notifiers
- H312 Harmful in contact with skin20% of notifiers
- H315 Causes skin irritation80% of notifiers
- H319 Causes serious eye irritation80% of notifiers
- H332 Harmful if inhaled20% of notifiers
- H335 May cause respiratory irritation60% of notifiers
Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
599-91-7SMILES
CCCOS(=O)(=O)c1ccc(C)cc1InChIKey
JTTWNTXHFYNETH-UHFFFAOYSA-NInChI
InChI=1S/C10H14O3S/c1-3-8-13-14(11,12)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
8 names
- Benzenesulfonic acid, 4-methyl-, propyl ester
- p-Toluenesulfonic acid, propyl ester
- Propyl p-toluenesulfonate
- Propyl tosylate
- n-Propyl tosylate
- Propyl 4-toluenesulfonate
- NSC 11005
- Propyl p-tosylate
Work with Propyl 4-methylbenzenesulfonate
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
Butyl p-toluenesulfonate778-28-981 % similar
Ethylene glycol ditosylate6315-52-279 % similar
1,3-Propanediol ditosylate5469-66-974 % similar
Triethylene glycol ditosylate19249-03-772 % similar
2,2′-Oxybis(ethyl tosylate)7460-82-472 % similar
Ethyl p-toluenesulfonate80-40-069 % similar
2-Methoxyethyl p-toluenesulfonate17178-10-868 % similar
2-Fluoroethyl p-toluenesulfonate383-50-668 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds