compound introduction
吡咯-2-甲醛是在2位带有甲酰基取代基的吡咯。它是吡咯类和1,3-噻唑-2-甲醛的成员。
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1H-pyrrole-2-carbaldehyde
Dangerous GoodsCAS number：1003-29-8 molecular formula：C5H5NO
overview
Specs
| Chinese alias | 2-甲酰基吡咯、吡咯-2-甲醛 | ||
| English alias | BRD-K20608729-001-01-9 | Epitope ID:136032 | 2-carboxaldehyde-1H-pyrrole | AM20070639 | NSC 112885 | Pyrrol-2-carboxaldehyde | 2-pyrrole aldehyde | P1246 | BP-10720 | NSC112885 | NSC-112885 | Q27127003 | 1H-Pyrrole-2-carboxaldehyde,radical ion(1-) (9CI) | | ||
| CAS number | 1003-29-8 | molecular formula | C5H5NO |
| molecular weight | 95.10 | Exact mass | ≥98% |
| PSA | 32.9 | logp | 0.6 |
numbering system
| CAS | 1003-29-8 |
| UNII | 068TSM6S6P |
| HMDB ID | HMDB0036057 |
| ChEBI ID | 59978 |
| Wikidata | Q27127003 |
| ChEMBL ID | CHEMBL2229658 |
| NSC Number | NSC Number: NSC66394 |
| PubChem CID | 13854 |
| Deprecated CAS | 1610718-04-1 |
| Nikkaji Number | J121.849B |
| DSSTox Substance ID | DTXSID3061392 |
| Metabolomics Workbench ID | 47167 |
| European Community (EC) Number | 213-705-5 |
| PubChem Reference Collection SID | 500821317 |
| MEP ID | _25Q1B3CS4 |
physicochemical properties
| LogP | 0.64 |
| XLogP3 | 0.6 |
| Complexity | 72.5 |
| Exact Mass | 95.037113783 |
| Boiling Point | 216.00 to 218.00 °C. @ 760.00 mm Hg |
| Formal Charge | 0 |
| Melting Point | 50 - 51 °C |
| Vapor Pressure | 0.32 [mmHg] |
| Chemical Classes | Nitrogen Compounds -> Pyrroles |
| Flavoring Agents | EU Flavoring substances |
| Heavy Atom Count | 7 |
| Molecular Weight | 95.10 |
| Monoisotopic Mass | 95.037113783 |
| Isotope Atom Count | 0 |
| Physical Description | Solid |
| Rotatable Bond Count | 1 |
| Kovats Retention Index | Standard polar: 2009.7 |
| Hydrogen Bond Donor Count | 1 |
| Covalently-Bonded Unit Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Topological Polar Surface Area | 32.9 Ų |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
Safety information
Hazards Summary：
A skin and strong eye irritant; [Sigma-Aldrich MSDS]
Regulatory Information：
New Zealand EPA Inventory of Chemical Status: 1H-Pyrrole-2-carboxaldehyde: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories：
STOT SE 3 (97.2%)
Production methods and uses
purpose
Uses：
Restricted Notes: Use as a flavoring agent no longer supported by industry as of 2013; [EFSA]
Related
upstream information
No upstream information yet
downstream information
No downstream information yet
MSDS
Found 1 shareMSDS
1003-29-8 | Pyrrole-2-carboxaldehyde.pdf
