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

• ChemBase ID: 94840
• Molecular Formular: C4Cl2F6
• Molecular Mass: 232.9392192
• Monoisotopic Mass: 231.92812468
• SMILES: Cl/C(=C(\C(F)(F)F)/Cl)/C(F)(F)F
• Canonical SMILES: Cl/C(=C(\C(F)(F)F)/Cl)/C(F)(F)F
• InChI: InChI=1S/C4Cl2F6/c5-1(3(7,8)9)2(6)4(10,11)12
• InChIKey: XDIDQEGAKCWQQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-1,1,1,4,4,4-hexafluorobut-2-ene
• IUPAC Traditional name: 2,3-dichloro-1,1,1,4,4,4-hexafluorobut-2-ene
• Synonyms: 2,3-Dichloro-1,1,1,3,3,3-hexafluorobut-2-ene; Perfluoro-2,3-dichlorobut-2-ene 99%; 2,3-DICHLOROHEXAFLUOROBUTENE-2; 2,3-Dichlorohexafluoro-2-butene, mixture of cis and trans; 2,3-二氯六氟-2-丁烯，顺反异构体混合物

Database IDs

• CAS Number: 303-04-8
• EC Number: 206-133-2
• MDL Number: MFCD00000440
• PubChem SID: 24856665; 162081494
• PubChem CID: 2733252

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0824592
• LogD (pH = 7.4): 3.0824592
• Log P: 3.0824592
• Molar Refractivity: 32.6202 cm^3
• Polarizability: 11.619283 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 66-68 °C(lit.); 68-69°C
• Flash Point: none°C
• Density: 1.605; 1.605 g/mL at 25 °C(lit.)
• Refractive Index: 1.3458; n20/D 1.3458(lit.)
• Vapor Pressure: 4.42 psi ( 20 °C)
• Vapor Density: 8 (vs air)

Safety Information

• Storage Warning: Very Toxic/Corrosive/Lachrymatory/Light Sensitive
• RTECS: EM4910000
• European Hazard Symbols: Toxic (T); Highly toxic (T+)
• UN Number: 3389
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 26-34; R:20
• Safety Statements: 26-28-36/37/39-45; S:28-29-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H330
• GHS Precautionary statements: P260-P280-P284-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3389 6.1/PG 1

Product Information

• Purity: 99%
• Linear Formula: CF3C(Cl)=C(Cl)CF3

DETAILS

MP Biomedicals - 05210138

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC2450

Mixture of E/Z isomers

Sigma Aldrich - 275700

Packaging
10, 50 g in ampule