Hexyl p-Toluenesulfonate

HCID 220448CAS 3839-35-8

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Basic information

Standard SMILES: CCCCCCOS(=O)(=O)c1ccc(C)cc1
InChIKey: IVQOVYWBHRSGJI-UHFFFAOYSA-N
Molecular formula: C13H20O3S
Average molar mass: 256.36 g/mol
Monoisotopic mass: 256.1133155

Names & identifiers

Preferred name: Hexyl p-Toluenesulfonate
IUPAC: hexyl 4-methylbenzenesulfonate
English name: p-Toluenesulfonic acid n-hexyl ester
Molecular formula: C13H20O3S
Molecular weight: 256.36

Names & synonyms

Hexyl p-ToluenesulfonateDTXSID10277625RefChem:788302DTXCID60228783112-719-83839-35-8Hexyl 4-methylbenzenesulfonatep-Toluenesulfonic acid n-hexyl esterhexyl 4-methylbenzene-1-sulfonateMFCD00059439p-Toluenesulfonic Acid Hexyl EsterDabigatran impurity 95

Show more names

Dabigatran Impurity 123Dabigatran Etexilate Impurity 92Hexyl p-Toluenesulfonate, ≥ 98.0%benzo[g][2,1,3]benzoselenadiazole

hexyl tosylate4-Methylbenzenesulfonic acid hexyl esterHexyl?p-Toluenesulfonaten-hexyl p-toluenesulfonateToluenesulfonicacidhexylesterSCHEMBL812482SCHEMBL11126609Hexyl 4-methylbenzenesulfonate #

Database identifiers

CAS: 3839-35-8
PubChem CID: 220448
DTXSID: DTXSID10277625
EC Number: 112-719-8
Nikkaji: J151.155F

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 51.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 7
Heavy atoms: 17
Formal charge: 0
Complexity: 284

Physicochemical properties

Boiling point: 197 °C · 197 °C / 2mmHg
Density: 1 · 1,09 g/cm3
refractive index: 1.498 to · 1.4980 to 1.5010
storage temp.: 2 · Storage temp. 2-8°C
form: clear liquid
color: Colorless to Light yellow to Light orange
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
HS Code: 2904.1 · 2904.10.3700

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2904.10.3700
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

Chemistry & industry

Applications · 1 item

UsesHexyl p-Toluenesulfonate is a reactant in the synthesis of 7-bromo-5-(2''-chlorophenyl)-3-hydroxy-1-methyl-1,2-dihydro-3H-1,4-benzodiazepin-2-one 1 and 7-bromo-5-(2''-chloro)phenyl-1-hexyl-1,2,4,5-tetrahydro-3H-1,4-benzodiazepin-2,3-dione. Also, it is used to synthesize carbazates.