1-ethyl-4-fluorobenzene

• ChemBase ID: 9865
• Molecular Formular: C8H9F
• Molecular Mass: 124.1554632
• Monoisotopic Mass: 124.06882851
• SMILES: c1c(ccc(c1)F)CC
• Canonical SMILES: CCc1ccc(cc1)F
• InChI: InChI=1S/C8H9F/c1-2-7-3-5-8(9)6-4-7/h3-6H,2H2,1H3
• InChIKey: BLDNWXVISIXWKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-fluorobenzene
• IUPAC Traditional name: 1-ethyl-4-fluorobenzene
• Synonyms: 4-Ethyl(fluorobenzene); 4-Fluoroethylbenzene; 1-Ethyl-4-fluorobenzene; 1-Ethyl-4-fluorobenzene; 4-Ethylfluorobenzene 97%; 1-乙基-4-氟苯

Database IDs

• CAS Number: 459-47-2
• MDL Number: MFCD00039218
• Beilstein Number: 1856987
• PubChem SID: 160973172
• PubChem CID: 136303

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.073938
• LogD (pH = 7.4): 3.073938
• Log P: 3.073938
• Molar Refractivity: 35.9166 cm^3
• Polarizability: 13.580256 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 139°C; 139°C
• Flash Point: 30°C; 30°C(86°F)
• Density: 0.98
• Refractive Index: 1.471; 1.4710

Safety Information

• Storage Warning: FLAMMABLE; Flammable/Irritant
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• TSCA Listed: false; 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 97%; 98%