Basic information
- CAS
7126-57-0- Standard SMILES
CCOC(=O)c1cc(C=O)c[nH]1- InChIKey
WVSAWXIWWNJTAV-UHFFFAOYSA-N- Molecular formula
- C8H9NO3
- Average molar mass
- 167.16 g/mol
- Monoisotopic mass
- 167.05824315
Names & identifiers
- Preferred name
- Ethyl 4-formyl-1H-pyrrole-2-carboxylate
- IUPAC
- ethyl 4-formyl-1H-pyrrole-2-carboxylate
- English name
- ethyl 4-formyl-1H-pyrrole-2-carboxylate
- Molecular formula
- C8H9NO3
- Molecular weight
- 167.16
Names & synonyms
ethyl 4-formyl-1H-pyrrole-2-carboxylate7126-57-0DTXSID10313577RefChem:138767DTXCID00264701809-999-5Ethyl 4-formylpyrrole-2-carboxylateMFCD041225054-formyl-1H-pyrrole-2-carboxylic acid ethyl esterEthyl 4-formyl-2-pyrrolecarboxylateNSC2726681H-Pyrrole-2-carboxylic acid, 4-formyl-, ethyl ester
Show more names
Ethyl 4-formylpyrrole-2-carboxylate 97%ethyl 4-forMyl-1H-pyrrole-2-carboxylate C8H9NO3 166.15
ethyl4-formyl-1H-pyrrole-2-carboxylateSCHEMBL261645WVSAWXIWWNJTAV-UHFFFAOYSA-NAKOS000320232AB20782NSC 272668NSC-272668AS-18519
Database identifiers
- CAS
7126-57-0- PubChem CID
- 321486
- DTXSID
DTXSID10313577- EC Number
- 809-999-5
- Nikkaji
- J329.289D
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 59.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 181
Physicochemical properties
- Melting point
- 101 · 101-105℃
- Boiling point
- 126 · 126-127 °C(Press: 0.05 Torr)
- Density
- 1.249 · 1.249±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- Miscible with ethyl acetate.
- form
- solid
- pka
- 13.75 · 13.75±0.50(Predicted)
- Appearance
- Light yellow to yellow Solid
- InChI
- InChI=1S/C8H9NO3/c1-2-12-8(11)7-3-6(5-10)4-9-7/h3-5,9H,2H2,1H3
- InChIKey
- WVSAWXIWWNJTAV-UHFFFAOYSA-N
- SMILES
- N1C=C(C=O)C=C1C(OCC)=O
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- hs_code
- 2933998090
- risk_code
- 43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 37
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H317
- Hazard Classifications
- Skin Sens. 1
- Precautionary statements
- P280
Chemistry & industry
Applications
UsesEthyl 4-formylpyrrole-2-carboxylate is a pyrrole building block for proteomics research. Further, it is used as a pharmaceutical intermediate.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
青岛鼎新海诺商贸有限公司18661607483
杭州鸿喜生物医药科技有限公司18989489206 · [email protected]
Related reactions
27 records
Compound notes
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