3,4-dimethyl 1H-pyrrole-3,4-dicarboxylate
Basic information
- CAS
2818-06-6- Standard SMILES
COC(=O)c1c[nH]cc1C(=O)OC- InChIKey
HEDIMOSXPHKSMJ-UHFFFAOYSA-N- Molecular formula
- C8H9NO4
- Average molar mass
- 183.16 g/mol
- Monoisotopic mass
- 183.05315777
Names & identifiers
- Preferred name
- 3,4-dimethyl 1H-pyrrole-3,4-dicarboxylate
- IUPAC
- dimethyl 1H-pyrrole-3,4-dicarboxylate
- English name
- diMethyl 1H-pyrrole-3,4-dicarboxylate
- Molecular formula
- C8H9NO4
- Molecular weight
- 183.16
Names & synonyms
2818-06-63,4-dimethyl 1H-pyrrole-3,4-dicarboxylateRefChem:486320863-489-7Dimethyl 1H-pyrrole-3,4-dicarboxylateMFCD03931199SCHEMBL69740HEDIMOSXPHKSMJ-UHFFFAOYSA-Ndimethyl pyrrole-3,4-dicarboxylateDimethyl1H-pyrrole-3,4-dicarboxylateAKOS006278938SB63396
Show more names
1H-Pyrrole-3,4-dicarboxylic acid, 3,4-dimethyl ester
AS-39137DB-141668CS-0215425ST51224273EN300-246400Z1198163571
Database identifiers
- CAS
2818-06-6- PubChem CID
- 5087326
- EC Number
- 863-489-7
- Nikkaji
- J570.269K
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 68.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 194
Physicochemical properties
- Melting point
- 244 °C · 244 °C(Solv: xylene (1330-20-7))
- Boiling point
- 355.6 · 355.6±22.0 °C(Predicted)
- Density
- 1.276 · 1.276±0.06 g/cm3(Predicted)
- pka
- 13.83 · 13.83±0.50(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H319-H315
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): 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)
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H335-H319-H315
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Suppliers
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Related reactions
1 records
Compound notes
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