1-ethyl-4-(trifluoromethyl)benzene

• ChemBase ID: 29803
• Molecular Formular: C9H9F3
• Molecular Mass: 174.1629696
• Monoisotopic Mass: 174.06563495
• SMILES: c1(ccc(cc1)C(F)(F)F)CC
• Canonical SMILES: CCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C9H9F3/c1-2-7-3-5-8(6-4-7)9(10,11)12/h3-6H,2H2,1H3
• InChIKey: IHHXYTIKYUHTQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-ethyl-4-(trifluoromethyl)benzene
• Synonyms: 4-Ethylbenzotrifluoride

Database IDs

• MDL Number: MFCD11100540
• PubChem SID: 160993110
• PubChem CID: 5324697

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8090844
• LogD (pH = 7.4): 3.8090844
• Log P: 3.8090844
• Molar Refractivity: 41.6739 cm^3
• Polarizability: 15.005617 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%