Pyrrole-2-carboxaldehyde (HCID 13854)

Überblick

Pyrrole-2-carboxaldehyde is a pyrrole carrying a formyl substituent at the 2-position. It is a member of pyrroles and a 1,3-thiazole-2-carbaldehyde.

Namen und Bezeichner

Bevorzugter Name: Pyrrole-2-carboxaldehyde
IUPAC: 1H-pyrrole-2-carbaldehyde
Lokaler Name: Pyrrol-2-carbaldehyd
Englischer Name: Pyrrole-2-carboxaldehyde
Summenformel: C5H5NO
Molmasse: 95.1

Namen und Synonyme

1H-Pyrrole-2-carbaldehydePYRROLE-2-CARBOXALDEHYDE1003-29-82-Formylpyrrole1H-Pyrrole-2-carboxaldehydePyrrole-2-aldehyde2-Pyrrolecarbaldehyde2-PyrrolecarboxaldehydePyrrole-2-carbaldehyde2-Pyrrolylcarboxaldehyde2-PyrrolaldehydeNSC-112885

Weitere Namen anzeigen

2-PCA1H-pyrrole-2-carboxyaldehydeLIXI-010

068TSM6S6PCHEBI:59978NSC-66394DTXSID3061392RefChem:177899DTXCID6032512213-705-5254729-95-8

Datenbank-Bezeichner

CAS: 1003-29-8
PubChem CID: 13854
DTXSID: DTXSID3061392
ChEMBL: CHEMBL2229658
ChEBI: CHEBI:59978
UNII: 068TSM6S6P
EC Number: 213-705-5
Nikkaji: J121.849B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 32,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 7
Formalladung: 0
Komplexität: 72,5

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Pyrroles

SpringerMaterials PropertiesChemical shift

LogP · 2 Einträge

0.64

Flavoring AgentsEU Flavoring substances

Boiling Point216.00 to 218.00 °C. @ 760.00 mm Hg

Melting Point50 - 51 °C

Physikochemische Eigenschaften

Schmelzpunkt: 43 · 43-46 °C(lit.)
Siedepunkt: 217 · 217-219 °C(lit.)
Dichte: 1.3215 · 1.3215 (rough estimate)
Brechungsindex: 1.5939 · 1.5939
Flammpunkt: 224 °F · 224 °F
storage temp.: 2 °C · Store at +2°C to +8°C.
Löslichkeit: Chloroform (Slightly), DMSO (Soluble), Methanol (Sparingly)
pka: 15.2 · 15.20±0.50(Predicted)
Aggregatzustand: Crystalline Low Melting Solid
Farbe: White to brown
Geruch (Odor): 1 % · at 1.00 % in propylene glycol. musty beefy coffee
Geruchsart: musty
Wasserlöslichkeit: Soluble in chloroform, dimethyl sulfoxide and methanol. Insoluble in water.
BRN: 105745 · 105745
InChI: 1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H
InChIKey: ZSKGQVFRTSEPJT-UHFFFAOYSA-N
SMILES: [H]C(=O)c1ccc[nH]1
LogP: 0.64 · 0.640
CAS Datenbank: 1003 · 1003-29-8(CAS DataBase Reference)
NIST chemische Informationen: 1 H-Pyrrole-2-carboxaldehyde · 1H-Pyrrole-2-carboxaldehyde(1003-29-8)
EPA chemische Informationen: 1 H-Pyrrole-2-carboxaldehyde · 1H-Pyrrole-2-carboxaldehyde (1003-29-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 2.1% (3 of 142) of reports.

Warning

H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 142 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 4 Einträge

Chemical: 1H-Pyrrole-2-carboxaldehyde

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Status: Active Update: 08-04-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30816

1H-Pyrrole-2-carboxaldehyde: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29339990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-24/25-37/39
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Verwendung und Herstellung

Uses · 2 Einträge

A flavoring agent that naturally occurs in almonds, asparagus, coffee, malt, and tea; [ExPub: EFSA]

Use as a flavoring agent no longer supported by industry as of 2013; [EFSA]

General Manufacturing Information1H-Pyrrole-2-carboxaldehyde: ACTIVE

Anwendungen

VerwendenPyrrole-2-carboxaldehyde (cas# 1003-29-8) is a compound useful in organic synthesis.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

1H-Pyrrole-2-carboxamide,N,N-dimethyl-(9CI)1H-Pyrrole-2-carboxaldehyde,1-ethenyl-(9CI)Pyrrole-2-carboxaldoxime tert-Butyl 2-formyl-1H-pyrrole-1-carboxylate Pyrrole-2-Carboxaldoxime(WX690085)1-(Phenylsulfonyl)-1H-pyrrole-2-carbaldehyde 2-Nitrophenyl phenyl sulfide 2-Bromopyrrole Acetylen

Nachgelagerte Produkte

1-[(2-Nitrophenyl)sulfonyl]-1H-pyrrole-2-carbaldehyde Pyrrole-2-carbonitrile Pyrrole-2,5-dicarboxaldehyde 6-Azaindole GNF 5837 1-(2-Methoxy-benzyl)-1H-pyrrole-2-carbaldehyde (1H-Pyrrol-2-yl)-methanol

Anbieter50 Anbieter

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

INTATRADE GmbH+49 3493/605464 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: A pyrrole carrying a formyl substituent at the 2-position.

Zugehörige Reaktionen

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HRID 3602als Eduktuspto-grants-1998_03

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