1,1,1-Trifluoro-4-iodobutane (HCID 2775189)

Names & identifiers

Preferred name: 1,1,1-Trifluoro-4-iodobutane
IUPAC: 1,1,1-trifluoro-4-iodobutane
English name: 1,1,1-Trifluoro-4-iodobutane
Molecular formula: C4H6F3I
Molecular weight: 237.99

Names & synonyms

1,1,1-Trifluoro-4-iodobutane461-17-6DTXSID80379443RefChem:409472DTXCID90330469610-281-71-Iodo-4,4,4-trifluorobutane4,4,4-trifluoro-1-iodobutane4-iodo-1,1,1-trifluorobutaneButane, 1,1,1-trifluoro-4-iodo-MFCD000415431,1,1-trifluoro-4-iodo-butane

Show more names

uoro-4-iodobutane1-Iodo-4,4,4-trifluorobutane99%1-Iodo-4,4,4-trifluorobutane 99%4-Iodo-1,1,1-trifluorobutane 99%

4,4,4-trifluorobutyliodide1-iodo-4,4,4-trifluoro-butaneAS-31128SY013146EN300-72535544,4,4-Trifluorobutyl iodideFT-0607952A826991

Database identifiers

CAS: 461-17-6
PubChem CID: 2775189
DTXSID: DTXSID80379443
EC Number: 610-281-7
Nikkaji: J1.250.531K

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 8
Formal charge: 0
Complexity: 58.8

Physicochemical properties

Boiling point: 126 °C · 126 °C
Density: 1.85 · 1.85
refractive index: 1.4326 · 1.4326
Flash point: 100 °C · >100°C
storage temp.: 2 · 2-8°C(protect from light)
form: clear liquid
color: Colorless to Light yellow to Light orange
Sensitive: Light Sensitive
BRN: 1736064 · 1736064
InChI: InChI=1S/C4H6F3I/c5-4(6,7)2-1-3-8/h1-3H2
InChIKey: LNDGACQEAYKNOI-UHFFFAOYSA-N
SMILES: C(F)(F)(F)CCCI
CAS DataBase Reference: 461 · 461-17-6(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 23 · 23-26-36-37
HazardClass: IRRITANT
HS Code: 29037990 · 29037990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (12.5%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (12.5%)

Safety data

hs_code: 29037990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 23-26-36-37
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 2 items

Description1,1,1-Trifluoro-4-iodobutane is an organic compound with the chemical formula CIF3. It is a colorless liquid that reacts with water and alcohol to form hydrogen fluoride and hydrofluoric acid. 1,1,1-Trifluoro-4-iodobutane is a potent sensitizer that can irritate the skin and eyes. It has been used experimentally as a solvent for diethyl ether in the synthesis of piperidinium salts. The cavity viscosity of 1,1,1-trifluoro-4-iodobutane has been measured at room temperature and found to be 0.0038 Pa·s at 25 °C. In laboratory tests, this molecule has shown antibacterial activity against Propionibacterium acnes (P. acnes) and Staphylococcus aureus (S. aureus).

Uses1,1,1-Trifluoro-4-Iodobutane can be used to prepare small molecule inhibitors of SLC15A4 possessing anti-inflammatory activity.