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

• ChemBase ID: 140555
• Molecular Formular: C30H20ClF17O
• Molecular Mass: 754.9050544
• Monoisotopic Mass: 754.09312268
• SMILES: COc1ccc(cc1)C(c1ccccc1)(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
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)(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/C30H20ClF17O/c1-49-21-13-11-20(12-14-21)23(31,18-5-3-2-4-6-18)19-9-7-17(8-10-19)15-16-22(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48/h2-14H,15-16H2,1H3
• InChIKey: FSYYFUVFEYRUHN-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]phenylmethyl}-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]phenylmethyl}-4-methoxybenzene
• Synonyms: F17 MMT Cl; 1-[Chloro[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]phenylmethyl]-4-methoxy-benzene; 1-(4-Methoxyphenyl)-1-[4-(1H,1H,2H,2H-perfluorodecyl)phenyl]-1-phenylmethyl chloride; 1-[氯[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-十七氟癸基)苯基]苯甲基]-4-甲氧基苯; 1-(4-甲氧苯基)-1-[4-(1H,1H,2H,2H-全氟癸基)苯基]-1-苯甲基氯

Database IDs

• CAS Number: 865758-37-8
• MDL Number: MFCD09265062
• PubChem SID: 24885111; 162234799
• PubChem CID: 16218243

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 12.122174
• LogD (pH = 7.4): 12.122174
• Log P: 12.122174
• Molar Refractivity: 140.9418 cm^3
• Polarizability: 51.42715 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 89-95 °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): C30H20ClF17O

DETAILS

Sigma Aldrich - 672149

Packaging
1 g in poly 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.