1-chloro-3,3,4,4,5,5-hexafluoro-2-methoxycyclopent-1-ene

• ChemBase ID: 148826
• Molecular Formular: C6H3ClF6O
• Molecular Mass: 240.5308392
• Monoisotopic Mass: 239.97766172
• SMILES: COC1=C(C(C(C1(F)F)(F)F)(F)F)Cl
• Canonical SMILES: COC1=C(Cl)C(C(C1(F)F)(F)F)(F)F
• InChI: InChI=1S/C6H3ClF6O/c1-14-3-2(7)4(8,9)6(12,13)5(3,10)11/h1H3
• InChIKey: QLPINEFCFXPUSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3,3,4,4,5,5-hexafluoro-2-methoxycyclopent-1-ene
• IUPAC Traditional name: 1-chloro-3,3,4,4,5,5-hexafluoro-2-methoxycyclopent-1-ene
• Synonyms: 1-Chloro-3,3,4,4,5,5-hexafluoro-2-methoxycyclopentene; 1-氯-3,3,4,4,5,5-六氟-2-甲氧基环戊烯

Database IDs

• CAS Number: 336-34-5
• MDL Number: MFCD00674036
• PubChem SID: 24869428; 162243000
• PubChem CID: 4248015

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3078873
• LogD (pH = 7.4): 2.3078873
• Log P: 2.3078873
• Molar Refractivity: 35.6823 cm^3
• Polarizability: 13.159704 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84 °C(lit.)
• Flash Point: 120.2 °F; 49 °C
• Density: 1.56 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.376(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H3ClF6O

DETAILS

Sigma Aldrich - 458104

Packaging
1 g in glass bottle
Application
Used in the preparation of perhalocyclopentanones1 and more recently to prepare tetracarbocyanine dyes with fluorinated rings in the side chain.2