1-{chloro[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl](4-methoxyphenyl)methyl}-4-methoxybenzene

• ChemBase ID: 140550
• Molecular Formular: C31H22ClF17O2
• Molecular Mass: 784.9310344
• Monoisotopic Mass: 784.10368736
• SMILES: COc1ccc(cc1)C(c1ccc(cc1)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(c1ccc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccc(cc1)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Cl
• InChI: InChI=1S/C31H22ClF17O2/c1-50-21-11-7-19(8-12-21)24(32,20-9-13-22(51-2)14-10-20)18-5-3-17(4-6-18)15-16-23(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)30(45,46)31(47,48)49/h3-14H,15-16H2,1-2H3
• InChIKey: BYTTZNJBGFBIDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{chloro[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl](4-methoxyphenyl)methyl}-4-methoxybenzene
• IUPAC Traditional name: 1-{chloro[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl](4-methoxyphenyl)methyl}-4-methoxybenzene
• Synonyms: 1,1′-{Chlor[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluordecyl)-phenyl]-methylen}-bis-(4-methoxybenzol); F17 DMT Cl; 1,1′-{Chloro[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methylene}-bis(4-methoxybenzene); 1,1-Di-(4-methoxyphenyl)-1-[4-(1H,1H,2H,2H-perfluorodecyl)phenyl]methyl chloride; 1,1-二-(4-甲氧基苯基)-1-[4-(1H,1H,2H,2H-全氟癸基)苯基]氯化甲烷

Database IDs

• CAS Number: 865758-36-7
• MDL Number: MFCD10566978
• PubChem SID: 162234794
• PubChem CID: 11556836

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 11.964503
• LogD (pH = 7.4): 11.964503
• Log P: 11.964503
• Molar Refractivity: 147.405 cm^3
• Polarizability: 53.976154 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 131-137 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥90%
• Empirical Formula (Hill Notation): C31H22ClF17O2

DETAILS

Sigma Aldrich - 672580

Packaging
1 g in glass bottle
Legal Information
Product of Fluorous Technologies, Inc. Use of this compound may be protected by U.S. patents 6,156,896; 5,859,247; 5,777,121 and 6,673,539.