Basic information
- CAS
6314-22-3- Standard SMILES
CCOC(=O)c1c(C)[nH]c(C(C)=O)c1C- InChIKey
ZCNAULQFSXEJTD-UHFFFAOYSA-N- Molecular formula
- C11H15NO3
- Average molar mass
- 209.24 g/mol
- Monoisotopic mass
- 209.10519334
Names & identifiers
- Preferred name
- ethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
- IUPAC
- ethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
- English name
- 5-acetyl-2,4-dimethyl-pyrrole-3-carboxylicaciethylester
- Molecular formula
- C11H15NO3
- Molecular weight
- 209.24
Names & synonyms
ethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylateRefChem:595625877-613-26314-22-3MFCD00227068PYRROLE-3-CARBOXYLIC ACID, 5-ACETYL-2,4-DIMETHYL-, ETHYL ESTER5-Acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl esterNSC 40232NSC 63924BRN 01608465-acetyl-2,4-dimethyl-pyrrole-3-carboxylicaciethylesterNCIOpen2_002704
Show more names
Nsc40232ethyl 5-ethanoyl-2,4-dimethyl-1H-pyrrole-3-carboxylate5-acetyl-2,4-dimethyl-pyrrole-3-carboxylicacidethylester1H-Pyrrole-3-carboxylic acid, 5-acetyl-2,4-dimethyl-, ethyl ester
4-22-00-03003 (Beilstein Handbook Reference)MLS000111867SCHEMBL5203823SCHEMBL5820716CHEMBL1496423DTXSID00212484ZCNAULQFSXEJTD-UHFFFAOYSA-NHMS2401G21
Database identifiers
- CAS
6314-22-3- PubChem CID
- 22769
- DTXSID
DTXSID00212484- ChEMBL
CHEMBL1496423- EC Number
- 877-613-2
- Nikkaji
- J87.068D
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 59.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 265
Physicochemical properties
- Melting point
- 142 °C · 142 °C(Solv: ethanol (64-17-5))
- Boiling point
- 379.6 · 379.6±42.0 °C(Predicted)
- Density
- 1.123 · 1.123±0.06 g/cm3(Predicted)
- pka
- 14.3 · 14.30±0.50(Predicted)
- EWG's Food Scores
- 1 · 1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H302-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
- HazardClass
- IRRITANT
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H315-H302-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers8 total
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
1 records
Compound notes
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