Cyclohexyl p-toluenesulfonate
Basic information
- CAS
953-91-3- 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 Ų
- 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
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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.
Safety data
- tsca
- TSCA listed
- hs_code
- 29309099
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenesulfonic acid, 4-methyl-, cyclohexyl ester: ACTIVE
Upstream & downstream products
Downstream products
Related reactions
13 records
Compound notes
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