3-Acetylpyrrole - CAS 1072-82-8
Catalog: |
BB002019 |
Product Name: |
3-Acetylpyrrole |
CAS: |
1072-82-8 |
Synonyms: |
1-(1H-pyrrol-3-yl)ethanone; 1-(1H-pyrrol-3-yl)ethanone |
IUPAC Name: | 1-(1H-pyrrol-3-yl)ethanone |
Description: | 3-Acetylpyrrole (CAS# 1072-82-8) is a useful research reagent for organic synthesis and other chemical and pharmaceutical processes. |
Molecular Weight: | 109.13 |
Molecular Formula: | C6H7NO |
Canonical SMILES: | CC(=O)C1=CNC=C1 |
InChI: | InChI=1S/C6H7NO/c1-5(8)6-2-3-7-4-6/h2-4,7H,1H3 |
InChI Key: | KHHSXHXUQVNBGA-UHFFFAOYSA-N |
Boiling Point: | 232.1 °C at 760 mmHg |
Density: | 1.099 g/cm3 |
Storage: | Sealed in dry, 2-8 °C |
MDL: | MFCD00067759 |
LogP: | 1.21730 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
19320446 | 20090416 | 2- and 3-acetylpyrroles: a combined calorimetric and computational study | The journal of physical chemistry. A |
Complexity: | 101 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 109.052763847 |
Formal Charge: | 0 |
Heavy Atom Count: | 8 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 109.052763847 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 32.9 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.4 |
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