heptafluorobutanoyl chloride

• ChemBase ID: 9606
• Molecular Formular: C4ClF7O
• Molecular Mass: 232.4840224
• Monoisotopic Mass: 231.95258984
• SMILES: O=C(C(C(C(F)(F)F)(F)F)(F)F)Cl
• Canonical SMILES: ClC(=O)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C4ClF7O/c5-1(13)2(6,7)3(8,9)4(10,11)12
• InChIKey: WFELVFKXQJYPSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptafluorobutanoyl chloride
• IUPAC Traditional name: heptafluorobutanoyl chloride
• Synonyms: Heptafluorobutyryl chloride; Heptafluorobutyryl chloride; Perfluorobutanoyl chloride 98%; Perfluorobutyryl chloride; Heptafluorobutyryl chloride; 七氟丁酰氯; 全氟丁酰氯; 氯代七氟丁酸

Database IDs

• CAS Number: 375-16-6
• EC Number: 206-785-8
• MDL Number: MFCD00000707
• Beilstein Number: 1790269
• PubChem SID: 24855618; 160972913
• PubChem CID: 67810

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.843598
• LogD (pH = 7.4): 2.843598
• Log P: 2.843598
• Molar Refractivity: 26.8484 cm^3
• Polarizability: 10.360303 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 38-39°C; 38-39°C; 39 °C(lit.)
• Flash Point: none°C
• Density: 1.556; 1.556 g/mL at 25 °C(lit.)
• Refractive Index: 1.2875; 1.288; n20/D 1.3(lit.)
• Vapor Pressure: 7.22 psi ( 20 °C)

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Keep Cold/Moisture Sensitive; LACHRYMATOR, CORROSIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 23-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3265 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: CF3CF2CF2COCl

DETAILS

Sigma Aldrich - 257923

Packaging
5, 25 g in ampule

REFERENCES

• GC reagent, compare Heptafluorobutyric anhydride, A10744.