1-(3-Fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
Basic information
- CAS
428497-01-2- Standard SMILES
Cc1cc(C=O)c(C)n1-c1cccc(F)c1- InChIKey
PLCBYAIRHPWRPH-UHFFFAOYSA-N- Molecular formula
- C13H12FNO
- Average molar mass
- 217.24 g/mol
- Monoisotopic mass
- 217.09029217
Names & identifiers
- Preferred name
- 1-(3-Fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
- IUPAC
- 1-(3-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
- English name
- 1-(3-Fluoro-phenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
- Molecular formula
- C13H12FNO
- Molecular weight
- 217.24
Names & synonyms
428497-01-21-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehydeDTXSID80358192RefChem:224400DTXCID603092481-(3-Fluoro-phenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde1-(3-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehydeMFCD02611660Cambridge id 6492404SBB011353AKOS000113267SB62174
Show more names
CHEMBRDG-BB 4012326TIMTEC-BB SBB011353UKRORGSYN-BB BBV-094979ASINEX-REAG BAS 066183341H-Pyrrole-3-carboxaldehyde, 1-(3-fluorophenyl)-2,5-dimethyl-1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde(SALTDATA: FREE)
BS-36642DB-027921CS-0117370ST45056436EN300-39681AB00108979-01F309156SR-01000235813
Database identifiers
- CAS
428497-01-2- PubChem CID
- 880102
- DTXSID
DTXSID80358192
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 22 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 258
Physicochemical properties
- Boiling point
- 345.7 · 345.7±42.0 °C(Predicted)
- Density
- 1.11 · 1.11±0.1 g/cm3(Predicted)
- pka
- -6.06 · -6.06±0.70(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36
- Safety Statements
- 26 · 26
- 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
- risk_code
- 36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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