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Ethyl Tosylate

CAT: 0572-TRC-E927065-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E927065-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
80-40-0
Synonyms
4-Methylbenzenesulfonic Acid Ethyl Ester; p-Toluenesulfonic acid, ethyl ester (6CI,7CI,8CI); Ethyl 4-methylbenzenesulfonate; Ethyl 4-toluenesulfonate; Ethyl p-methylbenzenesulfonate; Ethyl p-toluenesulfonate; Ethyl p-tosylate; Ethyl toluenesulfonate; Ethyl tosylate; NSC 8887; Toluene-4-sulfonic acid ethyl ester
Hazard Statement
Harmful if swallowed; UN number: UN3261; Packing Group: III
Purity
>95% (HPLC)
Smiles
CCOS(=O)(=O)c1ccc(C)cc1
Molecular Formula
C9 H12 O3 S
Molecular Weight
200.26
InChI
InChI=1S/C9H12O3S/c1-3-12-13(10,11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
Additionnal Information
IUPAC name: ethyl 4-methylbenzenesulfonate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Ethyl p-methylbenzenesulfonate
CAS Number80-40-0
PubChem CID6638
IUPAC Nameethyl 4-methylbenzenesulfonate
Molecular FormulaC9H12O3S
Molecular Weight200.26
XLogP1.8
Topological Polar Surface Area51.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity232
SMILES
CCOS(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C9H12O3S/c1-3-12-13(10,11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
InChIKey
VRZVPALEJCLXPR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl p-methylbenzenesulfonate
CAS: 80-40-0
CID: 6638
Formula: C9H12O3S
MW: 200.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight200.26
XLogP31.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass200.05071541
Monoisotopic Mass200.05071541
Topological Polar Surface Area51.8 Ų
Heavy Atom Count13
Formal Charge0
Complexity232
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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