1-fluoroheptane

• ChemBase ID: 97432
• Molecular Formular: C7H15F
• Molecular Mass: 118.1924032
• Monoisotopic Mass: 118.1157787
• SMILES: FCCCCCCC
• Canonical SMILES: CCCCCCCF
• InChI: InChI=1S/C7H15F/c1-2-3-4-5-6-7-8/h2-7H2,1H3
• InChIKey: BITLXSQYFZTQGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoroheptane
• IUPAC Traditional name: 1-fluoroheptane
• Synonyms: 1-Fluoroheptane; Heptyl fluoride; 1-Fluoroheptane 99%; 1-氟代庚烷; 1-氟庚烷

Database IDs

• CAS Number: 661-11-0
• EC Number: 211-545-0
• MDL Number: MFCD00013581
• PubChem SID: 24855033; 162084039
• PubChem CID: 12619

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0301197
• LogD (pH = 7.4): 3.0301197
• Log P: 3.0301197
• Molar Refractivity: 34.2458 cm^3
• Polarizability: 13.300618 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -73°C
• Boiling Point: 118-119°C/750mm; 119.2 °C/750 mmHg(lit.)
• Flash Point: 14 °C; 17°C; 57.2 °F
• Density: 0.806; 0.806 g/mL at 25 °C(lit.)
• Refractive Index: 1.386; n20/D 1.386(lit.)

Safety Information

• Storage Warning: Highly Flammable/Irritant
• RTECS: MJ0700000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-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 2

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)6F

DETAILS

Sigma Aldrich - 250082

Packaging
1 g in glass bottle