Basic information
- Standard SMILES
O=Cc1ccc[nH]1- InChIKey
ZSKGQVFRTSEPJT-UHFFFAOYSA-N- Molecular formula
- C5H5NO
- Average molar mass
- 95.1 g/mol
- Monoisotopic mass
- 95.03711378
Overview
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.
Names & identifiers
- Preferred name
- Pyrrole-2-carboxaldehyde
- IUPAC
- 1H-pyrrole-2-carbaldehyde
- English name
- Pyrrole-2-carboxaldehyde
- Molecular formula
- C5H5NO
- Molecular weight
- 95.1
Names & synonyms
1H-Pyrrole-2-carbaldehydePYRROLE-2-CARBOXALDEHYDE1003-29-82-Formylpyrrole1H-Pyrrole-2-carboxaldehydePyrrole-2-aldehyde2-Pyrrolecarbaldehyde2-PyrrolecarboxaldehydePyrrole-2-carbaldehyde2-Pyrrolylcarboxaldehyde2-PyrrolaldehydeNSC-112885
Show more names
2-PCA1H-pyrrole-2-carboxyaldehydeLIXI-010
068TSM6S6PCHEBI:59978NSC-66394DTXSID3061392RefChem:177899DTXCID6032512213-705-5254729-95-8
Database identifiers
- CAS
1003-29-8- PubChem CID
- 13854
- DTXSID
DTXSID3061392- ChEMBL
CHEMBL2229658- ChEBI
CHEBI:59978- UNII
- 068TSM6S6P
- EC Number
- 213-705-5
- Nikkaji
- J121.849B
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 32.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 72.5
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Pyrroles
SpringerMaterials PropertiesChemical shift
LogP
0.64
0.64
Flavoring AgentsEU Flavoring substances
Boiling Point216.00 to 218.00 °C. @ 760.00 mm Hg
Melting Point50 - 51 °C
Vapor Pressure0.32 [mmHg]
Physical Description
Light yellow crystalline solid; [Sigma-Aldrich MSDS]
Solid
Physicochemical properties
- Melting point
- 43 · 43-46 °C(lit.)
- Boiling point
- 217 · 217-219 °C(lit.)
- Density
- 1.3215 · 1.3215 (rough estimate)
- refractive index
- 1.5939 · 1.5939
- FLAVIS Number
- 14.145 · 14.145 | Pyrrole-2-carbaldehyde
- Flash point
- 224 °F · 224 °F
- storage temp.
- 2 °C · Store at +2°C to +8°C.
- solubility
- Chloroform (Slightly), DMSO (Soluble), Methanol (Sparingly)
- pka
- 15.2 · 15.20±0.50(Predicted)
- form
- Crystalline Low Melting Solid
- color
- White to brown
- Odor
- 1 % · at 1.00 % in propylene glycol. musty beefy coffee
- Odor Type
- musty
- Water Solubility
- Soluble in chloroform, dimethyl sulfoxide and methanol. Insoluble in water.
- Sensitive
- Air Sensitive
- 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 DataBase Reference
- 1003 · 1003-29-8(CAS DataBase Reference)
- FDA UNII
- 68 TSM6S6P · 068TSM6S6P
- NIST Chemistry Reference
- 1 H-Pyrrole-2-carboxaldehyde · 1H-Pyrrole-2-carboxaldehyde(1003-29-8)
- EPA Substance Registry System
- 1 H-Pyrrole-2-carboxaldehyde · 1H-Pyrrole-2-carboxaldehyde (1003-29-8)
- UNSPSC Code
- 12352114 · 12352114
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-24/25-37/39
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29339990 · 29339990
- Storage Class
- 11 · 11 - Combustible Solids
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
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.
Hazard information
Regulatory Information
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%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29339990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-24/25-37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Uses
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
Applications
UsesPyrrole-2-carboxaldehyde (cas# 1003-29-8) is a compound useful in organic synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: A pyrrole carrying a formyl substituent at the 2-position.
Related reactions
212 records
Linked notes
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