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1072-83-9 molecular structure
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1-(1H-pyrrol-2-yl)ethan-1-one

ChemBase ID: 79083
Molecular Formular: C6H7NO
Molecular Mass: 109.12588
Monoisotopic Mass: 109.05276385
SMILES and InChIs

SMILES:
[nH]1c(ccc1)C(=O)C
Canonical SMILES:
CC(=O)c1ccc[nH]1
InChI:
InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3
InChIKey:
IGJQUJNPMOYEJY-UHFFFAOYSA-N

Cite this record

CBID:79083 http://www.chembase.cn/molecule-79083.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1H-pyrrol-2-yl)ethan-1-one
IUPAC Traditional name
2-acetylpyrrole
Synonyms
2-Acetylpyrrole
Methyl 2-pyrrolyl ketone
1-(1H-pyrrol-2-yl)ethanone
Methyl 2-pyrrolyl ketone
2-Acetylpyrrole
1-(1H-pyrrol-2-yl)ethan-1-one
2-乙酰基吡咯
甲基-2-吡咯基酮
2-乙酰基吡咯
CAS Number
1072-83-9
EC Number
214-016-2
MDL Number
MFCD00005220
Beilstein Number
1882
PubChem SID
24901550
24845171
24854863
162043846
PubChem CID
14079
FEMA ID
3202
Council of Europe Number
4035
Flavis Number
14.047

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.056325  H Acceptors
H Donor LogD (pH = 5.5) 0.5307786 
LogD (pH = 7.4) 0.53077847  Log P 0.5307786 
Molar Refractivity 31.0971 cm3 Polarizability 11.773643 Å3
Polar Surface Area 32.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
88-91 °C expand Show data source
88-92°C expand Show data source
88-93 °C(lit.) expand Show data source
88-93°C expand Show data source
Boiling Point
220 °C(lit.) expand Show data source
220°C expand Show data source
220°C expand Show data source
Organoleptic
walnut expand Show data source
Storage Warning
Harmful expand Show data source
RTECS
OB5970000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H302-H315-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261 expand Show data source
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
≥98.0% (GC) expand Show data source
98% expand Show data source
99% expand Show data source
TECH expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
purum expand Show data source
ReagentPlus® expand Show data source
Empirical Formula (Hill Notation)
C6H7NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W320218 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
5 kg in poly drum
Sigma Aldrich - 247359 external link
Packaging
25 g in poly bottle
5 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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