Methyl 3-(1H-pyrrol-3-yl)prop-2-enoate
Basic information
- CAS
97055-89-5- Standard SMILES
COC(=O)C=Cc1cc[nH]c1- InChIKey
LRGLUDDXROSBIO-UHFFFAOYSA-N- Molecular formula
- C8H9NO2
- Average molar mass
- 151.16 g/mol
- Monoisotopic mass
- 151.06332853
Names & identifiers
- Preferred name
- Methyl 3-(1H-pyrrol-3-yl)prop-2-enoate
- IUPAC
- methyl 3-(1H-pyrrol-3-yl)prop-2-enoate
- English name
- (E)-methyl 3-(1H-pyrrol-3-yl)acrylate
- Molecular formula
- C8H9NO2
- Molecular weight
- 151.16
Names & synonyms
Methyl 3-(1H-pyrrol-3-yl)prop-2-enoateDTXSID60404161RefChem:354613DTXCID3035501597055-89-5SCHEMBL2493362SB62627(E)-methyl 3-(1H-pyrrol-3-yl)acrylateMethyl (e)-3-(1h-pyrrol-3-yl)acrylatemethyl (E)-3-(1H-pyrrol-3-yl)prop-2-enoate3-(1H-PYRROL-3-YL)-ACRYLIC ACID METHYL ESTER(E)-3-(1H-Pyrrol-3-yl)-2-propenoic acid methyl ester
Show more names
2-Propenoic acid, 3-(1H-pyrrol-3-yl)-, methyl ester, (E)- (9CI)
Database identifiers
- CAS
97055-89-5- PubChem CID
- 4550484
- DTXSID
DTXSID60404161- EC Number
- 968-941-8
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 42.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 165
Physicochemical properties
- Boiling point
- 296 ℃ · 296℃
- Density
- 1.174 · 1.174
- Flash point
- 133 ℃ · 133℃
- storage temp.
- 2 · 2-8°C
- pka
- 16.187 · 16.187±0.50(predicted)
- InChI
- InChI=1S/C8H9NO2/c1-11-8(10)3-2-7-4-5-9-6-7/h2-6,9H,1H3/b3-2+
- InChIKey
- LRGLUDDXROSBIO-NSCUHMNNSA-N
- SMILES
- C(OC)(=O)/C=C/C1C=CNC=1
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 ClassificationNot Classified
Hazard information
Hazard Classes and CategoriesNot Classified
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Compound notes
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