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5-bromo-1,2,3-tris(dodecyloxy)benzene

5-bromo-1,2,3-tris(dodecyloxy)benzene

CAS: 654065-52-8

Formula: C42H77BrO3

SMILES: CCCCCCCCCCCCOC1=CC(Br)=CC(OCCCCCCCCCCCC)=C1OCCCCCCCCCCCC

IUPAC: 5-bromo-1,2,3-tris(dodecyloxy)benzene

InChI: InChI=1S/C42H77BrO3/c1-4-7-10-13-16-19-22-25-28-31-34-44-40-37-39(43)38-41(45-35-32-29-26-23-20-17-14-11-8-5-2)42(40)46-36-33-30-27-24-21-18-15-12-9-6-3/h37-38H,4-36H2,1-3H3

Composition: C (71.05%), H (10.93%), Br (11.25%), O (6.76%)

Molar Mass: 709.979

Atom Count: 123

Heavy Atom Count: 46

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 708.505609
Formal Charge 0
FSP3 0.86
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 0
InChIKey ZIDQGPDSONWHEV-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 205.12
Topological Polar Surface Area 27.69
Polarizability 81.31
Ring Count 1
Rotatable Bond Count 36

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