5-(4-bromophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid

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Basic information

CAS: 881040-06-8
Standard SMILES: Cc1c(C(=O)O)cc(-c2ccc(Br)cc2)n1-c1cccc(C(F)(F)F)c1
InChIKey: ZYRFSMPEHOQTDJ-UHFFFAOYSA-N
Molecular formula: C19H13BrF3NO2
Average molar mass: 424.2 g/mol
Monoisotopic mass: 423.00818

Names & identifiers

Preferred name: 5-(4-bromophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid
IUPAC: 5-(4-bromophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
English name: 5-(4-Bromophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid
Molecular formula: C19H13BrF3NO2
Molecular weight: 424.21

Names & synonyms

5-(4-bromophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylic acid881040-06-85-(4-Bromophenyl)-2-methyl-1-(3-(trifluoromethyl)phenyl)-1H-pyrrole-3-carboxylic acid5-(4-bromophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic AcidZYRFSMPEHOQTDJ-UHFFFAOYSA-NSTK893664AKOS001476767SB622395-(4-bromophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylicacid1H-Pyrrole-3-carboxylic acid, 5-(4-bromophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]-

Database identifiers

CAS: 881040-06-8
PubChem CID: 4715228

Properties

Computed structural properties

XLogP: 5.5
Topological polar surface area: 42.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 26
Formal charge: 0
Complexity: 508

Physicochemical properties

Boiling point: 527 · 527.0±50.0 °C(Predicted)
Density: 1.49 · 1.49±0.1 g/cm3(Predicted)
pka: 5.32 · 5.32±0.50(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

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

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Related reactions

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Compound notes

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