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932-62-7,MFCD00011563
Catalog No.:AA003IQ7
932-62-7 | 3-Acetyl-1-methylpyrrole
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1g
95%
in stock  
$36.00   $25.00
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5g
95%
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$115.00   $80.00
  • Technical Information
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  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA003IQ7
Chemical Name:
3-Acetyl-1-methylpyrrole
CAS Number:
932-62-7
Molecular Formula:
C7H9NO
Molecular Weight:
123.1525
MDL Number:
MFCD00011563
IUPAC Name:
1-(1-methylpyrrol-3-yl)ethanone
InChI:
InChI=1S/C7H9NO/c1-6(9)7-3-4-8(2)5-7/h3-5H,1-2H3
InChI Key:
SZYIVZGXCXFXDN-UHFFFAOYSA-N
SMILES:
Cn1ccc(c1)C(=O)C
Properties
Computed Properties
 
Complexity:
122  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
123.068g/mol
Formal Charge:
0
Heavy Atom Count:
9  
Hydrogen Bond Acceptor Count:
1  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
123.155g/mol
Monoisotopic Mass:
123.068g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
22A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3  

Synonyms
 
3-acetyl-1-methylpyrrole 
3-Acetyl-1-methylpyrrole 
AC1Q3YVI 
1-methyl-3-acetylpyrrole 
SCHEMBL334557 
3-acetyl-1-methyl-1H-pyrrole 
1-Methyl-3-acetyl-1H-pyrrole 
CTK5H2236 
SZYIVZGXCXFXDN-UHFFFAOYSA- 
DTXSID00335147 
3-Acetyl-1-methylpyrrole, 99% 
3-Acetyl-1-methylpyrrole , 98% 
932-62-7 
ZINC2539414 
ANW-40013 
MFCD00011563 
AKOS000343555 
1-(1-methyl-1H-pyrrol-3-yl)-ethanone 
AN-48057 
SC-96099 
1-(1-Methyl-1H-pyrrol-3-yl)ethanone # 
TR-029215 
FT-0690583 
1-(1-Methyl-1H-pyrrol-3-yl)ethanone 
I14-20014 
Z2199618006 
InChI=1/C7H9NO/c1-6(9)7-3-4-8(2)5-7/h3-5H,1-2H3 
CID523057 
1-(1-methylpyrrol-3-yl)ethanone 
SZYIVZGXCXFXDN-UHFFFAOYSA-N 
1-(1-methyl-1H-pyrrol-3-yl)ethan-1-one 
Ethanone, 1-(1-methyl-1H-pyrrol-3-yl)- 
AC1LAXQL 
ACMC-209rkv 
Literature

Title: Calorimetric and computational study of 2- and 3-acetyl-1-methylpyrrole isomers.

Journal: The journal of physical chemistry. B 20100304

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