1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl chloride

HCID 324955

Notes Reactions

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Basic information

CAS: 2991-84-6
Standard SMILES: O=S(=O)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: IRFCLLARAUQTNK-UHFFFAOYSA-N
Molecular formula: C4ClF9O2S
Average molar mass: 318.55 g/mol
Monoisotopic mass: 317.9163819

Names & identifiers

Preferred name: 1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl chloride
IUPAC: 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl chloride
English name: Nonafluoro-1-butanesulfonyl chloride
Molecular formula: C4ClF9O2S
Molecular weight: 318.55

Names & synonyms

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl chlorideRefChem:409539626-978-42991-84-6Nonafluoro-1-butanesulfonyl chlorideNONAFLUOROBUTANESULFONYL CHLORIDEnonafluorobutane-1-sulfonyl chloridePerfluoro-1-butanesulfonyl chlorideperfluorobutanesulfonyl chlorideperfluorobutanesulphonyl chlorideMFCD03412262C4ClF9O2S

Show more names

NSC 292150Perfluorobutyl xanthyl chloridePerfluorobutane-1-sulphonyl chloride

Nonafluorobutane-1-sulphonyl chlorideNSC292150perfluorobutylsulfonyl chlorideSCHEMBL169112DTXSID80315129nonafluoro-n-butanesulfonyl chlorideMSK179769AKOS016016557

Database identifiers

CAS: 2991-84-6
PubChem CID: 324955
DTXSID: DTXSID80315129
EC Number: 626-978-4
Nikkaji: J1.364.730E

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 42.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 11
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 390

Experimental & physicochemical properties

PFAS · 3 items

PFAS -> Other/unspecified

PFAS -> OECD Category

Physicochemical properties

Boiling point: 100.5 · 100.5-103.5℃
Density: 1.807 · 1.807±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen, away from moisture
form: liquid
color: Clear, colourless
Sensitive: Moisture Sensitive
InChI: InChI=1S/C4ClF9O2S/c5-17(15,16)4(13,14)2(8,9)1(6,7)3(10,11)12
InChIKey: IRFCLLARAUQTNK-UHFFFAOYSA-N
SMILES: C(F)(F)(S(Cl)(=O)=O)C(F)(F)C(F)(F)C(F)(F)F
EPA Substance Registry System: -1 · Perfluoro-1-butanesulfonyl chloride (2991-84-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 280 · P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C,Xi
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 3265 · UN 3265 8/PG 2
WGK Germany: 3 · 3
F: 10 · 10-21
Hazard Note: Irritant
HazardClass: 8 · 8
PackingGroup: II
HS Code: 2904990090 · 2904990090
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 B · Skin Corr. 1B

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

F: 10-21
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3265 8/PG 2
hs_code: 2904990090
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C,Xi
hazard_note: Irritant
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H314
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405

Chemistry & industry

Uses & manufacturing

Use ClassificationPFAS (per- and polyfluoroalkyl substances) -> OECD Category

Applications

UsesNonafluoro-1-butanesulfonyl chloride is a raw chemical that can be used as a reagent for organic synthesis or fluorescent labelling of nucleophilic reagents.