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35302-72-8 | 2,2,2-Trichloro-1-(1H-pyrrol-2-yl)ethanone
CAS No: 35302-72-8 Catalog No: AG003B2Q MDL No:MFCD00128757
Product Description
Catalog Number:
AG003B2Q
Chemical Name:
2,2,2-Trichloro-1-(1H-pyrrol-2-yl)ethanone
CAS Number:
35302-72-8
Molecular Formula:
C6H4Cl3NO
Molecular Weight:
212.4611
MDL Number:
MFCD00128757
IUPAC Name:
2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethanone
InChI:
InChI=1S/C6H4Cl3NO/c7-6(8,9)5(11)4-2-1-3-10-4/h1-3,10H
InChI Key:
BBFDGMDENAEMKF-UHFFFAOYSA-N
SMILES:
O=C(C(Cl)(Cl)Cl)c1ccc[nH]1
NSC Number:
272669
Properties
Complexity:
166
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
210.936g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
212.454g/mol
Monoisotopic Mass:
210.936g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
32.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
Literature
| Title | Journal |
|---|---|
| rac-Dimethyl 2-(1H-pyrrole-2-carboxamido)-butane-dioate. | Acta crystallographica. Section E, Structure reports online 20110401 |
| 3-Methyl-1H-pyrrolo[2,1-c][1,4]oxazin-1-one. | Acta crystallographica. Section E, Structure reports online 20100301 |
| Potent new small-molecule inhibitor of botulinum neurotoxin serotype A endopeptidase developed by synthesis-based computer-aided molecular design. | PloS one 20090101 |
| Methyl (1H-pyrrol-2-ylcarbonyl-amino)acetate. | Acta crystallographica. Section E, Structure reports online 20081001 |
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