Cyclohexyl p-toluenesulfonate

HCID 13722CAS 953-91-3

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1ccc(S(=O)(=O)OC2CCCCC2)cc1
InChIKey: OHHPZPDQZMUTCA-UHFFFAOYSA-N
Molecular formula: C13H18O3S
Average molar mass: 254.35 g/mol
Monoisotopic mass: 254.09766544

Names & identifiers

Preferred name: Cyclohexyl p-toluenesulfonate
IUPAC: cyclohexyl 4-methylbenzenesulfonate
English name: Cyclohexyl p-toluenesulfonate
Molecular formula: C13H18O3S
Molecular weight: 254.35

Names & synonyms

Cyclohexyl p-toluenesulfonateCYCLOHEXYL TOSYLATEBenzenesulfonic acid, 4-methyl-, cyclohexyl esterCyclohexyl p-toluenesulphonateX5FBX5NR2ACyclohexyl-p-toluene sulfonateNSC-127370NSC-122484DTXSID3061348Toluene-4-sulfonic acid, cyclohexyl esterRefChem:129691DTXCID1048962

Show more names

CYCLOHEXYL 4-TOLUENESULFONATEP-Cyclohexyl ToluenesulfonateCyclohexyl p-toluenesulfonate,99%Cyclohexyl p-Toluenesulfonate >Cyclohexyl p-Toluenesulfonatep-toluenesulfonic acid cyclohexyl ester

OHHPZPDQZMUTCA-UHFFFAOYSA-N953-91-3Cyclohexyl 4-methylbenzenesulfonateCyclohexyl toluenesulfonateCyclohexyl p-tosylateMFCD00014291p-Toluenesulfonic acid, cyclohexyl estercyclohexyltosylate

Database identifiers

CAS: 953-91-3
PubChem CID: 13722
DTXSID: DTXSID3061348
UNII: X5FBX5NR2A
EC Number: 213-468-8
Nikkaji: J298.561F

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 51.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 317

Experimental & physicochemical properties

SpringerMaterials PropertiesCrystal structure

Physicochemical properties

Melting point: 45 · 45-46°C
Boiling point: 382.1 · 382.1±11.0 °C(Predicted)
Density: 1.19 · 1.19±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
color: White to Off-White
BRN: 2217391 · 2217391
InChI: InChI=1S/C13H18O3S/c1-11-7-9-13(10-8-11)17(14,15)16-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3
InChIKey: OHHPZPDQZMUTCA-UHFFFAOYSA-N
SMILES: C1(S(OC2CCCCC2)(=O)=O)=CC=C(C)C=C1
FDA UNII: 5 FBX5NR2A · X5FBX5NR2A
EPA Substance Registry System: 4 · Benzenesulfonic acid, 4-methyl-, cyclohexyl ester (953-91-3)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
TSCA: TSCA listed
HS Code: 29309099 · 29309099

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.