1-bromo-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene

• ChemBase ID: 152502
• Molecular Formular: C16H8BrF17
• Molecular Mass: 603.1115744
• Monoisotopic Mass: 601.953792
• SMILES: c1cc(cc(c1)Br)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
• Canonical SMILES: Brc1cccc(c1)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/C16H8BrF17/c17-8-3-1-2-7(6-8)4-5-9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)34/h1-3,6H,4-5H2
• InChIKey: AFJHWCKFHITISQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene
• IUPAC Traditional name: 1-bromo-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene
• Synonyms: 1-Bromo-3-(1H,1H,2H,2H-perfluorodecyl)benzene; 10-(3-Bromophenyl)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane; 1-Bromo-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene; 1-溴-3-(1H,1H,2H,2H-全氟癸基)苯; 10-(3-溴苯基)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-十七氟癸烷; 1-溴-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-十七氟癸基)苯

Database IDs

• CAS Number: 340157-97-3
• MDL Number: MFCD03791109
• Beilstein Number: 8880743
• PubChem SID: 162246647; 24888970
• PubChem CID: 4198863

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.028874
• LogD (pH = 7.4): 9.028874
• Log P: 9.028874
• Molar Refractivity: 81.7969 cm^3
• Polarizability: 30.843431 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 36-40 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >99.0% (GCF)
• Grade: puriss.
• Empirical Formula (Hill Notation): C16H8BrF17