tridecafluoroheptanoyl chloride

• ChemBase ID: 93560
• Molecular Formular: C7ClF13O
• Molecular Mass: 382.5065416
• Monoisotopic Mass: 381.94300916
• SMILES: O=C(C(C(F)(F)C(F)(C(F)(F)C(C(F)(F)F)(F)F)F)(F)F)Cl
• Canonical SMILES: ClC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C7ClF13O/c8-1(22)2(9,10)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)21
• InChIKey: IAHVCTQMGIVZJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tridecafluoroheptanoyl chloride
• IUPAC Traditional name: tridecafluoroheptanoyl chloride
• Synonyms: Tridecafluoroheptanoyl chloride; 1-(Chlorocarbonyl)perfluorohexane; Perfluoroheptanoyl chloride; Perfluoroheptanoyl chloride; Tridecafluoroheptanoyl chloride; 全氟庚酰氯; 十三氟庚酰氯

Database IDs

• CAS Number: 52447-22-0
• MDL Number: MFCD00156013
• PubChem SID: 162080245; 24885102
• PubChem CID: 2782569

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.945526
• LogD (pH = 7.4): 4.945526
• Log P: 4.945526
• Molar Refractivity: 40.8524 cm^3
• Polarizability: 16.094738 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106-107°C
• Density: 1.728; 1.728 g/mL at 20 °C(lit.)

Safety Information

• Storage Warning: Corrosive/Harmful/Moisture Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-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 3265 8/PG 3

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C7ClF13O

DETAILS

Sigma Aldrich - 67162

Packaging
1 g in poly tube
5 g in poly bottle