tributyl[3-(trifluoromethyl)phenyl]stannane

• ChemBase ID: 99670
• Molecular Formular: C19H31F3Sn
• Molecular Mass: 435.1456496
• Monoisotopic Mass: 436.13997965
• SMILES: FC(c1cccc(c1)[Sn](CCCC)(CCCC)CCCC)(F)F
• Canonical SMILES: CCCC[Sn](c1cccc(c1)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;/h1-2,4-5H;3*1,3-4H2,2H3
• InChIKey: LBIOKWLHIBBLEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tributyl[3-(trifluoromethyl)phenyl]stannane
• IUPAC Traditional name: tributyl[3-(trifluoromethyl)phenyl]stannane
• Synonyms: 3-Trifluoromethyl(tri-n-butylstannyl)benzene; 3-(Tributylstannyl)benzotrifluoride, tech; tributyl[3-(trifluoromethyl)phenyl]stannane

Database IDs

• CAS Number: 53566-38-4
• MDL Number: MFCD01934759
• PubChem SID: 162085928
• PubChem CID: 2777910

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: 122-128°C

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: TECH