2,3-Dichloro-1,1,1,4,4,4-hexafluorobut-2-ene

HCID 9337

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Basic information

CAS: 303-04-8
Standard SMILES: FC(F)(F)C(Cl)=C(Cl)C(F)(F)F
InChIKey: XDIDQEGAKCWQQP-UHFFFAOYSA-N
Molecular formula: C4Cl2F6
Average molar mass: 232.94 g/mol
Monoisotopic mass: 231.92812468

Names & identifiers

Preferred name: 2,3-Dichloro-1,1,1,4,4,4-hexafluorobut-2-ene
IUPAC: 2,3-dichloro-1,1,1,4,4,4-hexafluorobut-2-ene
English name: 2,3-Dichlorohexafluoro-2-butene
Molecular formula: C4Cl2F6
Molecular weight: 232.94

Names & synonyms

2,3-dichloro-1,1,1,4,4,4-hexafluorobut-2-eneHalothane EP Impurity CSCHEMBL6684322,3-dichloro-1,1,1,4,4,4-hexafluoro-but-2-eneDB-047755NS000419052,3-DICHLOROHEXAFLUOROBUTENE-2Dchfbcfc1316cfc1316mxxXDIDQEGAKCWQQP-OWOJBTEDSA-N2,3-dichlorohexafluoro-2-buten

Show more names

2,3-DICHLOROHEXAFLUOROBUT-2-ENE2,3-Dichlorohexafluoro-2-butene2-Butene, 2,3-dichlorohexafluoro-2，3-Dichlorohexafluoro-2-butylene

Database identifiers

CAS: 303-04-8
PubChem CID: 9337
DTXSID: DTXSID5073161

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 177

Physicochemical properties

Melting point: -67 °C · -67 °C
Boiling point: 66 · 66-68 °C(lit.)
Density: 1.605 g/mL · 1.605 g/mL at 25 °C(lit.)
vapor density: 8 · 8 (vs air)
vapor pressure: 4.42 psi · 4.42 psi ( 20 °C)
refractive index: 20 · n20/D 1.3458(lit.)
form: Liquid
color: Colorless
CAS DataBase Reference: 303 · 303-04-8(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 640 DW23X2N · 640DW23X2N
NIST Chemistry Reference: -2 · trans-2,3-Dichloro-1,1,1,4,4,4-hexafluoro-2-butene(303-04-8)
EPA Substance Registry System: 2 · 2-Butene, 2,3-dichloro-1,1,1,4,4,4-hexafluoro- (303-04-8)
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Danger
Hazard statements: 314 · H314-H330
Precautionary statements: 260 · P260-P271-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
Hazard Codes: T+,Xi,T,C
Risk Statements: 26 · 26-34
Safety Statements: 26 · 26-28-36/37/39-45
RIDADR: 3389 · UN 3389 6.1/PG 1
WGK Germany: 3 · 3
RTECS: 4910000 · EM4910000
Hazard Note: Irritant
HazardClass: 8 · 8
PackingGroup: III
Toxicity: 50 inhalation · LC50 inhalation in dog: 182ppm/4H

Safety & regulation

Safety data

wgk: 3
rtecs: EM4910000
ridadr: UN 3389 6.1/PG 1
Toxicity: LC50 inhalation in dog: 182ppm/4H
risk_code: 26-34
Signal word: Danger
Symbol(GHS): GHS05,GHS06
hazard_code: T+,Xi,T,C
hazard_note: Irritant
safety_code: 26-28-36/37/39-45
hazard_class: 8
packing_group: III
Hazard statements: H314-H330
Precautionary statements: P260-P271-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338

Chemistry & industry

Applications · 1 item

General DescriptionThe pure cis- and trans-isomers of 2,3-dichlorohexafluoro-2-butene were separated when 2,3-dichlorohexafluoro-2-butene (mixture of cis and trans) reacted with dry diglyme and sodium borohydride and was hydolyzed. The isomers were purified by preparative vapor phase chromatography technique.