2,2,3,3,3-Pentafluoropropyl p-Toluenesulfonate

HCID 2776017

Notes Reactions

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Basic information

CAS: 565-42-4
Standard SMILES: Cc1ccc(S(=O)(=O)OCC(F)(F)C(F)(F)F)cc1
InChIKey: JBHQQXONFHOEQU-UHFFFAOYSA-N
Molecular formula: C10H9F5O3S
Average molar mass: 304.24 g/mol
Monoisotopic mass: 304.01925625

Names & identifiers

Preferred name: 2,2,3,3,3-Pentafluoropropyl p-Toluenesulfonate
IUPAC: 2,2,3,3,3-pentafluoropropyl 4-methylbenzenesulfonate
English name: 1H,1H-Pentafluoropropyl p-toluenesulfonate
Molecular formula: C10H9F5O3S
Molecular weight: 304.23

Names & synonyms

2,2,3,3,3-Pentafluoropropyl p-ToluenesulfonateRefChem:440574678-463-9565-42-42,2,3,3,3-pentafluoropropyl 4-methylbenzenesulfonate1H,1H-Pentafluoropropyl p-toluenesulfonate2,2,3,3,3-Pentafluoropropyl Tosylate2,2,3,3,3-pentafluoropropyl 4-methylbenzene-1-sulfonateMFCD02093346C10H9F5O3S4-methylbenzenesulfonic acid 2,2,3,3,3-pentafluoropropyl esterSCHEMBL2533175

Show more names

1H,1H-Perfluoropropyl 4-toluenesulphonate1H,1H-PENTAFLUOROPROPYL 4-TOLUENESULPHONATE1H,1H-PENTAFLUOROPROPYL 4-TOLUENE SULFONATE1H,1H-Perfluoropropyl 4-toluenesulphonate 98%2,2,3,3,3-Pentafluoropropylp-Toluenesulfonate>2,2,3,3,3-Pentafluoroprop-1-yl toluene-4-sulphonate1H,1H-PENTAFLUOROPROPYL P-TOLUENESULFONATE, 98% MIN.

DTXSID40379767AKOS027327443AS-69048DB-052933CS-0206180NS00019141P1834D92163

Database identifiers

CAS: 565-42-4
PubChem CID: 2776017
DTXSID: DTXSID40379767
EC Number: 678-463-9
Nikkaji: J977.343F

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 51.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 4
Heavy atoms: 19
Formal charge: 0
Complexity: 390

Experimental & physicochemical properties

PFAS · 2 items

PFAS -> Other/unspecified

Physicochemical properties

Melting point: 53 · 53-54,5°C
Boiling point: 75 °C/1mmHg · 75°C/1mmHg(lit.)
Density: 1.42 · 1.420±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: powder to crystal
color: White to Almost white
InChI: InChI=1S/C10H9F5O3S/c1-7-2-4-8(5-3-7)19(16,17)18-6-9(11,12)10(13,14)15/h2-5H,6H2,1H3
InChIKey: JBHQQXONFHOEQU-UHFFFAOYSA-N
SMILES: C(OS(C1=CC=C(C)C=C1)(=O)=O)C(F)(F)C(F)(F)F
EPA Substance Registry System: 2 · 2,2,3,3,3-Pentafluoropropyl 4-methylbenzene-1-sulfonate (565-42-4)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
Hazard Note: Irritant
HS Code: 2905599890 · 2905599890

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (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: 2905599890
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313