Basic information
- CAS
128843-39-0- Standard SMILES
CCOC(=O)C=Cc1cc(C(=O)c2ccccc2)cn1C- InChIKey
NCGLYNLNULEKEH-UHFFFAOYSA-N- Molecular formula
- C17H17NO3
- Average molar mass
- 283.32 g/mol
- Monoisotopic mass
- 283.1208434
Names & identifiers
- Preferred name
- Ethyl 3-(4-benzoyl-1-methylpyrrol-2-yl)prop-2-enoate
- IUPAC
- ethyl 3-(4-benzoyl-1-methylpyrrol-2-yl)prop-2-enoate
- English name
- Ethyl 3-(4-benzoyl-1-methyl-1H-pyrrol-2-yl)acrylate
- Molecular formula
- C17H17NO3
- Molecular weight
- 283.32
Names & synonyms
128843-39-0ethyl 3-(4-benzoyl-1-methylpyrrol-2-yl)prop-2-enoateethyl 3-(4-benzoyl-1-methyl-1H-pyrrol-2-yl)acrylateETHYL 3-(4-BENZOYL-1-METHYL-1H-PYRROL-2-YL)-ACRYLATEethyl 3-(4-benzoyl-1-methyl-1H-pyrrol-2-yl)prop-2-enoateethyl 3-(4-benzoyl-1-methyl-1H-pyrrol-2-yl) acrylateDTXSID80376896ethyl 3-(4-benzoyl-1-methyl-pyrrol-2-yl)prop-2-enoate2-Propenoic acid, 3-(4-benzoyl-1-methyl-1H-pyrrol-2-yl)-, ethyl ester, (2E)-
Database identifiers
- CAS
128843-39-0- PubChem CID
- 2763333
- DTXSID
DTXSID80376896
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 48.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 399
Physicochemical properties
- Melting point
- 96 · 96-98°C
- Boiling point
- 455.7 · 455.7±35.0 °C(Predicted)
- Density
- 1.09 · 1.09±0.1 g/cm3(Predicted)
- pka
- -6.69 · -6.69±0.70(Predicted)
- 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.
Safety data
- hazard_class
- IRRITANT
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers4 total
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
赛纳斯特化学（欢迎点击联系）021-60343070
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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