| CAS Number | 40167-38-2 |
| Catalog Number | AG019ZKX(AGN-PC-04T1W0) |
| Chemical Name | 4-methyl-1H-pyrrole-3-carbonitrile |
| IUPAC Name | 4-methyl-1H-pyrrole-3-carbonitrile |
| InChI | InChI=1S/C6H6N2/c1-5-3-8-4-6(5)2-7/h3-4,8H,1H3 |
| InChI Key | XFDDOTKUCLKYAV-UHFFFAOYSA-N |
| MDL Number | MFCD00967072 |
| Molecular Formula | C6H6N2 |
| Molecular Weight | 106.1252 |
| SMILES | CC1C(C#N)=CNC=1 |
| Synonyms | 4-methyl-1H-pyrrole-3-carbonitrile,
40167-38-2,
1H-Pyrrole-3-carbonitrile, 4-methyl-,
4-Methyl-3-pyrrolecarbonitrile,
AC1MXY4I,
SCHEMBL1777130,
CTK1D4752,
DTXSID80396559,
ZINC5378563,
AKOS006357051,
MCULE-4549026021,
NE55381,
Z1413780479,
CID3797915,
|
| Complexity | 122 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 106.053g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 106.128g/mol |
| Monoisotopic Mass | 106.053g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 39.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
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Hazard Class
|
\N
|
|
Hazard statements
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H302-H315-H319-H332-H335
|
|
Packing Group
|
\N
|
|
Precautionary statements
|
P280-P305+P351+P338-P310
|
|
UN Code
|
\N
|
Certificate of Analysis
Lot Number