tributyl[4-(trifluoromethyl)phenyl]stannane

• ChemBase ID: 97442
• Molecular Formular: C19H31F3Sn
• Molecular Mass: 435.1456496
• Monoisotopic Mass: 436.13997965
• SMILES: [Sn](c1ccc(cc1)C(F)(F)F)(CCCC)(CCCC)CCCC
• Canonical SMILES: CCCC[Sn](c1ccc(cc1)C(F)(F)F)(CCCC)CCCC
• InChI: InChI=1S/C7H4F3.3C4H9.Sn/c8-7(9,10)6-4-2-1-3-5-6;3*1-3-4-2;/h2-5H;3*1,3-4H2,2H3
• InChIKey: HPTXTUCJAKOFES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tributyl[4-(trifluoromethyl)phenyl]stannane
• IUPAC Traditional name: tributyl[4-(trifluoromethyl)phenyl]stannane
• Synonyms: 4-Trifluoromethyl(tri-n-butylstannyl)benzene; 4-(Tri-n-butylstannyl)benzotrifluoride 95+%

Database IDs

• MDL Number: MFCD01319069
• PubChem SID: 162084049
• PubChem CID: 2777911

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.0137
• LogD (pH = 7.4): 6.0137
• Log P: 6.0137
• Molar Refractivity: 89.8637 cm^3
• Polarizability: 38.86883 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 127-130°C/1mm

Safety Information

• Storage Warning: Irritant