1-fluoro-4-pentylbenzene

• ChemBase ID: 7906
• Molecular Formular: C11H15F
• Molecular Mass: 166.2352032
• Monoisotopic Mass: 166.1157787
• SMILES: c1cc(ccc1CCCCC)F
• Canonical SMILES: CCCCCc1ccc(cc1)F
• InChI: InChI=1S/C11H15F/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5H2,1H3
• InChIKey: UUAAALCIWZDBDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-pentylbenzene
• IUPAC Traditional name: 1-fluoro-4-pentylbenzene
• Synonyms: 4-Fluoropentylbenzene; 1-Fluoro-4-pentylbenzene 97%

Database IDs

• CAS Number: 28593-14-8
• MDL Number: MFCD00079760
• PubChem SID: 160971213
• PubChem CID: 2737448

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.407644
• LogD (pH = 7.4): 4.407644
• Log P: 4.407644
• Molar Refractivity: 49.7196 cm^3
• Polarizability: 19.108467 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105°C/20mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%