Ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
Basic information
- CAS
52034-37-4- Standard SMILES
CCOC(=O)c1ccc(-n2c(C)cc(C=O)c2C)cc1- InChIKey
INHIPLWUOJQIIQ-UHFFFAOYSA-N- Molecular formula
- C16H17NO3
- Average molar mass
- 271.31 g/mol
- Monoisotopic mass
- 271.1208434
Names & identifiers
- Preferred name
- Ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
- IUPAC
- ethyl 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate
- English name
- 4-(3-Formyl-2,5-dimethyl-pyrrol-1-yl)-benzoic acid ethyl ester
- Molecular formula
- C16H17NO3
- Molecular weight
- 271.31
Names & synonyms
52034-37-4Ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoateDTXSID40345088RefChem:343694DTXCID40296162MFCD00022461ethyl 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoateEthyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-benzenecarboxylateEthyl4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoateBenzoic acid, 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-, ethyl esterCBMicro_039901OSM-S-46
Show more names
ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrole-1-yl)benzoateethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate(SALTDATA: FREE)
SCHEMBL8599178INHIPLWUOJQIIQ-UHFFFAOYSA-NALBB-019221SBB039021STK279289AKOS000113718SB62697SY081664
Database identifiers
- CAS
52034-37-4- PubChem CID
- 601797
- DTXSID
DTXSID40345088- EC Number
- 998-010-1
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 48.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 350
Physicochemical properties
- Melting point
- 120 · 120-122°
- Boiling point
- 422.9 · 422.9±45.0 °C(Predicted)
- Density
- 1.11 · 1.11±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- -5.92 · -5.92±0.70(Predicted)
- HazardClass
- IRRITANT
- HS Code
- 2933998090 · 2933998090
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2933998090
- hazard_class
- IRRITANT
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Related reactions
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Compound notes
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