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3-Acetylpyrrole

CAT: 0572-TRC-A187673-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A187673-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1072-82-8
Synonyms
1-(1H-Pyrrol-3-yl)ethanone; 3-Acetyl-1H-pyrrole; 3-Acetylpyrrole; Methyl Pyrrol-3-yl Ketone; 1-(1H-Pyrrol-3-yl)ethan-1-one
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
CC(=O)c1cc[nH]c1
Molecular Formula
C6H7NO
Molecular Weight
109.13
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

3-Acetylpyrrole

1-(1H-pyrrol-3-yl)ethan-1-one is an aromatic ketone.

CAS Number1072-82-8
PubChem CID2737793
IUPAC Name1-(1H-pyrrol-3-yl)ethanone
Molecular FormulaC6H7NO
Molecular Weight109.13
XLogP0.4
Topological Polar Surface Area32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count8
Formal Charge0
Complexity101
SMILES
CC(=O)C1=CNC=C1
InChI
InChI=1S/C6H7NO/c1-5(8)6-2-3-7-4-6/h2-4,7H,1H3
InChIKey
KHHSXHXUQVNBGA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Acetylpyrrole
CAS: 1072-82-8
CID: 2737793
Formula: C6H7NO
MW: 109.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight109.13
XLogP30.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass109.052763847
Monoisotopic Mass109.052763847
Topological Polar Surface Area32.9 Ų
Heavy Atom Count8
Formal Charge0
Complexity101
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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