1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecane

• ChemBase ID: 98848
• Molecular Formular: C13BrF27
• Molecular Mass: 748.9999864
• Monoisotopic Mass: 747.87522394
• SMILES: FC(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)Br)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(C(C(C(Br)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C13BrF27/c14-12(37,38)10(33,34)8(29,30)6(25,26)4(21,22)2(17,18)1(15,16)3(19,20)5(23,24)7(27,28)9(31,32)11(35,36)13(39,40)41
• InChIKey: CLJOENNTPJUNDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecane
• IUPAC Traditional name: 1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecane
• Synonyms: 1-Bromoperfluorotridecane; Perfluorotridecyl bromide 98%

Database IDs

• MDL Number: MFCD00153267
• PubChem SID: 162085200
• PubChem CID: 2776384

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 10.145846
• LogD (pH = 7.4): 10.145846
• Log P: 10.145846
• Molar Refractivity: 71.8605 cm^3
• Polarizability: 28.95075 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 96-98°C

Safety Information

• Storage Warning: Irritant