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Home> Hot Product Listed 2   > 2-Perfluorodecylethyl bromide
38957-44-7 structure

2-Perfluorodecylethyl bromide

Iupac Name:2-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CAS No.:38957-44-7
Molecular Weight:307.32
Molecular Formula:C10H7F13O2 (isomer)
Names and Identifiers
Synonyms

12-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-heneicosafluorododecane

Inchi
InChI=1S/C14H13NO5S/c1-20-10-6-8-11(9-7-10)21(18,19)15-13-5-3-2-4-12(13)14(16)17/h2-9,15H,1H3,(H,16,17)
InChkey
AIUKHSIQGFTDMT-UHFFFAOYSA-N
Canonical Smiles
COC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)O
Properties
Density
1.856
Safety and Handling
Specification

With the CAS registry number 332136-76-2, the systematic name of 2-Perfluorodecylethyl bromide is 12-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane. In addition, its molecular formula is C12H4BrF21 and its molecular weight is 627.03. 

The other characteristics of 2-Perfluorodecylethyl bromide can be summarized as: (1)ACD/LogP: 8.44; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 10; (4)ACD/LogD (pH 7.4): 10; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 4582216; (8)ACD/KOC (pH 7.4): 4582216; (9)H bond acceptors: 0; (10)H bond donors: 0; (11)Freely Rotating Bonds: 10; (12)Index of Refraction: 1.311; (13)Molar Refractivity: 68.471 cm3; (14)Molar Volume: 354.682 cm3; (15)Polarizability: 27.144×10-24cm3; (16)Surface Tension: 16.267 dyne/cm; (17)Density: 1.768 g/cm3; (18)Flash Point: 100.844 °C; (19)Enthalpy of Vaporization: 46.069 kJ/mol; (20)Boiling Point: 243.134 °C at 760 mmHg; (21)Vapour Pressure: 0.051 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:FC(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCBr
(2)InChI:InChI=1/C12H4BrF21/c13-2-1-3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)34/h1-2H2
(3)InChIKey:FUNGIPYUUZNTQZ-UHFFFAOYAI
(4)Std. InChI:InChI=1S/C12H4BrF21/c13-2-1-3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)34/h1-2H2
(5)Std. InChIKey:FUNGIPYUUZNTQZ-UHFFFAOYSA-N

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:307.32g/mol
  • Molecular Formula:C10H7F13O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.3
  • Exact Mass:307.051
  • Monoisotopic Mass:307.051
  • Complexity:451
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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