[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methanamine

• ChemBase ID: 142167
• Molecular Formular: C17H12F17N
• Molecular Mass: 553.2567344
• Monoisotopic Mass: 553.06982913
• SMILES: c1cc(ccc1CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CN
• Canonical SMILES: NCc1ccc(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
• InChI: InChI=1S/C17H12F17N/c18-10(19,6-5-8-1-3-9(7-35)4-2-8)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-4H,5-7,35H2
• InChIKey: MNOIHTZEQBURKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methanamine
• IUPAC Traditional name: [4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methanamine
• Synonyms: 4-(1H,1H,2H,2H-Perfluorodecyl)benzylamine; 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)benzylamine; 4-(1H,1H,2H,2H-全氟癸基)苄胺; 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-十七氟癸基)苯甲胺

Database IDs

• CAS Number: 609816-23-1
• MDL Number: MFCD03788348
• PubChem SID: 162236397; 24846119
• PubChem CID: 16211122

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3938184
• LogD (pH = 7.4): 5.2980957
• Log P: 7.38589
• Molar Refractivity: 82.6475 cm^3
• Polarizability: 30.622795 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 57-63 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95%
• Empirical Formula (Hill Notation): C17H12F17N

DETAILS

Sigma Aldrich - 07856

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.