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148256-63-7 | Thiophene, 2,5-dibromo-3-dodecyl-
CAS No: 148256-63-7 Catalog No: AG001FKA MDL No:MFCD00274315
Product Description
Catalog Number:
AG001FKA
Chemical Name:
Thiophene, 2,5-dibromo-3-dodecyl-
CAS Number:
148256-63-7
Molecular Formula:
C16H26Br2S
Molecular Weight:
410.2506
MDL Number:
MFCD00274315
IUPAC Name:
2,5-dibromo-3-dodecylthiophene
InChI:
InChI=1S/C16H26Br2S/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15(17)19-16(14)18/h13H,2-12H2,1H3
InChI Key:
ZIZGNWAMVWNAJT-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCc1cc(sc1Br)Br
Properties
Complexity:
211
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
410.01g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
410.252g/mol
Monoisotopic Mass:
408.012g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
28.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.9
Literature
| Title | Journal |
|---|---|
| Prediction of genotoxicity of chemical compounds by statistical learning methods. | Chemical research in toxicology 20050601 |
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