1-butyl-4-(trifluoromethyl)benzene

• ChemBase ID: 66079
• Molecular Formular: C11H13F3
• Molecular Mass: 202.2161296
• Monoisotopic Mass: 202.09693508
• SMILES: C(c1ccc(cc1)CCCC)(F)(F)F
• Canonical SMILES: CCCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H13F3/c1-2-3-4-9-5-7-10(8-6-9)11(12,13)14/h5-8H,2-4H2,1H3
• InChIKey: BYTSRLZSSBMPSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-butyl-4-(trifluoromethyl)benzene
• Synonyms: 4-n-Butylbenzotrifluoride

Database IDs

• MDL Number: MFCD14525528
• PubChem SID: 162031818
• PubChem CID: 13152545

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.6982217
• LogD (pH = 7.4): 4.6982217
• Log P: 4.6982217
• Molar Refractivity: 50.8759 cm^3
• Polarizability: 18.628765 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%