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13679-75-9 | 1-Propanone, 1-(2-thienyl)-
CAS No: 13679-75-9 Catalog No: AG0012DI MDL No:MFCD00005446
Product Description
Catalog Number:
AG0012DI
Chemical Name:
1-Propanone, 1-(2-thienyl)-
CAS Number:
13679-75-9
Molecular Formula:
C7H8OS
Molecular Weight:
140.2028
MDL Number:
MFCD00005446
IUPAC Name:
1-thiophen-2-ylpropan-1-one
InChI:
InChI=1S/C7H8OS/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3
InChI Key:
MFPZQZZWAMAHOY-UHFFFAOYSA-N
SMILES:
CCC(=O)c1cccs1
EC Number:
237-182-8
UNII:
NY658TVP5M
NSC Number:
76041
Properties
Complexity:
112
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
140.03g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
140.2g/mol
Monoisotopic Mass:
140.03g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
45.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
Literature
| Title | Journal |
|---|---|
| Prediction of genotoxicity of chemical compounds by statistical learning methods. | Chemical research in toxicology 20050601 |
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