2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]prop-2-enoic acid
Basic information
- CAS
733030-71-2- Standard SMILES
Cc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)O)c2C)cc1- InChIKey
JQDXFUMSLUWYKI-OQLLNIDSSA-N- Molecular formula
- C17H16N2O2
- Average molar mass
- 280.32 g/mol
- Monoisotopic mass
- 280.12117776
Names & identifiers
- Preferred name
- 2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]prop-2-enoic acid
- IUPAC
- (E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoic acid
Names & synonyms
733030-71-22-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]prop-2-enoic acid(2E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]acrylic acid(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoic acidCS-0220724EN300-07380SR-01000049279SR-01000049279-1Z443034992-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]prop-2-enoicacid
Database identifiers
- CAS
733030-71-2- PubChem CID
- 2452135
- EC Number
- 118-453-9
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 66 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 468
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, P317, 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%)
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Compound notes
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