1-pentyl-4-(trifluoromethyl)benzene

• ChemBase ID: 66068
• Molecular Formular: C12H15F3
• Molecular Mass: 216.2427096
• Monoisotopic Mass: 216.11258514
• SMILES: c1(ccc(cc1)C(F)(F)F)CCCCC
• Canonical SMILES: CCCCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H15F3/c1-2-3-4-5-10-6-8-11(9-7-10)12(13,14)15/h6-9H,2-5H2,1H3
• InChIKey: BDAHBUDJCWRIOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-pentyl-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-pentyl-4-(trifluoromethyl)benzene
• Synonyms: 1-n-Pentyl-4-(trifluoromethyl)benzene

Database IDs

• MDL Number: MFCD11226630
• PubChem SID: 162031807
• PubChem CID: 19937609

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.1427903
• LogD (pH = 7.4): 5.1427903
• Log P: 5.1427903
• Molar Refractivity: 55.4769 cm^3
• Polarizability: 20.44787 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%