Propyl p-toluenesulfonate

HCID 69035

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Basic information

CAS: 599-91-7
Standard SMILES: CCCOS(=O)(=O)c1ccc(C)cc1
InChIKey: JTTWNTXHFYNETH-UHFFFAOYSA-N
Molecular formula: C10H14O3S
Average molar mass: 214.28 g/mol
Monoisotopic mass: 214.06636531

Names & identifiers

Preferred name: Propyl p-toluenesulfonate
IUPAC: propyl 4-methylbenzenesulfonate
English name: PROPYL P-TOLUENESULFONATE
Molecular formula: C10H14O3S
Molecular weight: 214.28

Names & synonyms

Propyl p-toluenesulfonate599-91-7Propyl 4-methylbenzenesulfonatePropyl tosylatePropyl toluene-4-sulphonateBenzenesulfonic acid, 4-methyl-, propyl esterp-Toluenesulfonic acid, propyl esterPROPYL 4-TOLUENESULFONATENSC 11005CCRIS 9150G4M5N22X54EINECS 209-978-5

Show more names

n-PropyltosylatN-PROPYLTOSYLATEPROPYL P-TOSYLATEPropyl4-toluenesulfonatepropyltoluene-4-sulphonateN-PROPYL P-TOLUENESULFONATEPropylpara-toluenesulfonatePROPYLPARA-TOLUENESULPHONATE

NSC-11005DTXSID9060522RefChem:869751DTXCID7042726209-978-5MFCD00059244p-Toluenesulfonic acid n-propyl esterpropyl 4-methylbenzene-1-sulfonate

Database identifiers

CAS: 599-91-7
PubChem CID: 69035
DTXSID: DTXSID9060522
UNII: G4M5N22X54
EC Number: 209-978-5
Nikkaji: J135.628C

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 51.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 245

Experimental & physicochemical properties

SpringerMaterials PropertiesOptical coefficient

Physicochemical properties

Melting point: -20 °C · <-20 °C
Boiling point: 140 °C · 140 °C (2 mmHg)
Density: 1.15 · 1.15
refractive index: 1.5065 · 1.5065-1.5085
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: Liquid
color: Clear light yellow
InChI: InChI=1S/C10H14O3S/c1-3-8-13-14(11,12)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
InChIKey: JTTWNTXHFYNETH-UHFFFAOYSA-N
SMILES: C1(S(OCCC)(=O)=O)=CC=C(C)C=C1
CAS DataBase Reference: 599 · 599-91-7
FDA UNII: 4 M5N22X54 · G4M5N22X54
EPA Substance Registry System: 4 · Benzenesulfonic acid, 4-methyl-, propyl ester (599-91-7)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes: Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 37 · 37/39-26
TSCA: TSCA listed
HS Code: 29041000 · 29041000
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (40%): Harmful if swallowed [Warning Acute toxicity, oral]

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, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (40%)

Safety data

tsca: TSCA listed
hs_code: 29041000
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 37/39-26
Hazard statements: H315-H319
REACH Registrations: Active
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenesulfonic acid, 4-methyl-, propyl ester: ACTIVE

Applications

UsesPropyl 4-Toluenesulfonate is used as a catalyst for epoxy resins and amine compositions. Propyl 4-Toluenesulfonate is also used in soldering of electronic parts.