1-(4-bromophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
Basic information
- CAS
694465-29-7- Standard SMILES
Cc1cc(C(=O)O)c(C)n1-c1ccc(Br)cc1- InChIKey
OYGDDDSULIWSGE-UHFFFAOYSA-N- Molecular formula
- C13H12BrNO2
- Average molar mass
- 294.14 g/mol
- Monoisotopic mass
- 293.00514
Names & identifiers
- Preferred name
- 1-(4-bromophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
- IUPAC
- 1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
- English name
- 1-(4-BROMOPHENYL)-2,5-DIMETHYL-1H-PYRROLE-3-CARBOXYLIC ACID
- Molecular formula
- C13H12BrNO2
- Molecular weight
- 294.14
Names & synonyms
1-(4-bromophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid694465-29-71-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxylic acid1-(4-bromophenyl)-2,5-dimethyl-pyrrole-3-carboxylic AcidMFCD04212471AKOS000263407SY168986CS-0243120EN300-25944G26264SR-01000268326SR-01000268326-1
Show more names
1H-Pyrrole-3-carboxylic acid, 1-(4-bromophenyl)-2,5-dimethyl-
Z2203317521-(4-bromophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylicacid
Database identifiers
- CAS
694465-29-7- PubChem CID
- 969676
- EC Number
- 118-333-6
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 42.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 289
Physicochemical properties
- Boiling point
- 430.3 · 430.3±45.0 °C(Predicted)
- Density
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- pka
- 5.76 · 5.76±0.50(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-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.
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, 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%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- 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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