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26167-44-2 | Ethanone, 1-benzo[b]thien-3-yl-2-chloro-
CAS No: 26167-44-2 Catalog No: AG002RYB MDL No:MFCD00057142
Product Description
Catalog Number:
AG002RYB
Chemical Name:
Ethanone, 1-benzo[b]thien-3-yl-2-chloro-
CAS Number:
26167-44-2
Molecular Formula:
C10H7ClOS
Molecular Weight:
210.6800
MDL Number:
MFCD00057142
IUPAC Name:
1-(1-benzothiophen-3-yl)-2-chloroethanone
InChI:
InChI=1S/C10H7ClOS/c11-5-9(12)8-6-13-10-4-2-1-3-7(8)10/h1-4,6H,5H2
InChI Key:
OTWORIPHJRKXBR-UHFFFAOYSA-N
SMILES:
ClCC(=O)c1csc2c1cccc2
Properties
Complexity:
207
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
209.991g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
210.675g/mol
Monoisotopic Mass:
209.991g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
45.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
Literature
| Title | Journal |
|---|---|
| Prediction of genotoxicity of chemical compounds by statistical learning methods. | Chemical research in toxicology 20050601 |
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