Undecane, 5-bromo- 5447-45-0 98%
【Name】
Undecane, 5-bromo-
【CAS Registry number】
5447-45-0
【Synonyms】
5-Bromoundecane
NSC 15770
【Molecular Formula】
C11H23 Br (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1/C11H23Br/c1-3-5-7-8-10-11(12)9-6-4-2/h11H,3-10H2,1-2H3
【Canonical SMILES】
CCCCCCC(CCCC)Br
【MOL File】
5447-45-0.mol
Chemical and Physical Properties
【Density】
1.051g/cm3
【Boiling Point】
252.6°Cat760mmHg
【Refractive Index】
1.455
【Flash Point】
77.3°C
【Computed Properties】
Molecular Weight:235.20432 [g/mol]
Molecular Formula:C11H23Br
XLogP3-AA:5.7
H-Bond Donor:0
H-Bond Acceptor:0
Rotatable Bond Count:8
Exact Mass:234.098313
MonoIsotopic Mass:234.098313
Topological Polar Surface Area:0
Heavy Atom Count:12
Formal Charge:0
Complexity:81.1
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Hydrophobe Count:4
Effective Rotor Count:8
Conformer Sampling RMSD:0.8
CID Conformer Count:228
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