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30318-99-1 | Thiophene, 3-bromo-4-methyl-
CAS No: 30318-99-1 Catalog No: AG002ZRB MDL No:MFCD00130084
Product Description
Catalog Number:
AG002ZRB
Chemical Name:
Thiophene, 3-bromo-4-methyl-
CAS Number:
30318-99-1
Molecular Formula:
C5H5BrS
Molecular Weight:
177.0622
MDL Number:
MFCD00130084
IUPAC Name:
3-bromo-4-methylthiophene
InChI:
InChI=1S/C5H5BrS/c1-4-2-7-3-5(4)6/h2-3H,1H3
InChI Key:
MBUSOPVRLCFJCS-UHFFFAOYSA-N
SMILES:
Brc1cscc1C
Properties
Complexity:
65.1
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
175.93g/mol
Formal Charge:
0
Heavy Atom Count:
7
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
177.059g/mol
Monoisotopic Mass:
175.93g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
28.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
Literature
| Title | Journal |
|---|---|
| Prediction of genotoxicity of chemical compounds by statistical learning methods. | Chemical research in toxicology 20050601 |
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