1-propyl-4-(trifluoromethyl)benzene

• ChemBase ID: 66097
• Molecular Formular: C10H11F3
• Molecular Mass: 188.1895496
• Monoisotopic Mass: 188.08128501
• SMILES: c1c(ccc(c1)CCC)C(F)(F)F
• Canonical SMILES: CCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H11F3/c1-2-3-8-4-6-9(7-5-8)10(11,12)13/h4-7H,2-3H2,1H3
• InChIKey: OKXWTILSPGNEBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-propyl-4-(trifluoromethyl)benzene
• Synonyms: 1-Propyl-4-(trifluoromethyl)benzene

Database IDs

• MDL Number: MFCD11226587
• PubChem SID: 162031836
• PubChem CID: 15803036

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.253653
• LogD (pH = 7.4): 4.253653
• Log P: 4.253653
• Molar Refractivity: 46.2749 cm^3
• Polarizability: 16.814234 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%