1-fluorooctane

• ChemBase ID: 98338
• Molecular Formular: C8H17F
• Molecular Mass: 132.2189832
• Monoisotopic Mass: 132.13142876
• SMILES: FCCCCCCCC
• Canonical SMILES: CCCCCCCCF
• InChI: InChI=1S/C8H17F/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3
• InChIKey: DHIVLKMGKIZOHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluorooctane
• IUPAC Traditional name: 1-fluorooctane
• Synonyms: Octyl fluoride; 1-Fluorooctane; n-Octyl fluoride; 1-Fluorooctane 98%; 1-FLUOROOCTANE; 辛基氟; 1-氟辛烷

Database IDs

• CAS Number: 463-11-6
• EC Number: 207-333-2
• MDL Number: MFCD00013582
• PubChem SID: 162084782; 24855034
• PubChem CID: 10027

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4746883
• LogD (pH = 7.4): 3.4746883
• Log P: 3.4746883
• Molar Refractivity: 38.8468 cm^3
• Polarizability: 15.140542 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 142-146 °C(lit.); 142-146°C
• Flash Point: 107.6 °F; 42 °C; 42°C
• Density: 0.814; 0.814 g/mL at 25 °C(lit.)
• Refractive Index: 1.3960; n20/D 1.396(lit.)

Safety Information

• Storage Warning: Flammable/Irritant
• RTECS: RG9700000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 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, 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: 98%
• Linear Formula: CH3(CH2)7F

DETAILS

MP Biomedicals - 05215868

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 250090

Application
Used as a molecular probe in evaluations of gas chromatographic stationary phases consisting of bromo- and chloro-derivatives of a C78 branched alkane.1
Packaging
10 g in glass bottle