2-(4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl)acetic acid
Basic information
- CAS
26165-63-9- Standard SMILES
Cc1ccc(C)n1-c1ccc(CC(=O)O)cc1- InChIKey
OJKIUURDWZWFAM-UHFFFAOYSA-N- Molecular formula
- C14H15NO2
- Average molar mass
- 229.27 g/mol
- Monoisotopic mass
- 229.11027872
Names & identifiers
- Preferred name
- 2-(4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl)acetic acid
- IUPAC
- 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetic acid
- English name
- [4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl]-acetic acid
- Molecular formula
- C14H15NO2
- Molecular weight
- 229.27
Names & synonyms
2-(4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl)acetic acid2-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]acetic acidRefChem:456209987-570-226165-63-92-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetic acidBenzeneacetic acid, 4-(2,5-dimethyl-1H-pyrrol-1-yl)-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]acetic acid4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzeneacetic acidMFCD01874280(4-(2,5-dimethyl-1h-pyrrol-1-yl)phenyl)acetic acidInterchim compound 58
Show more names
ASISCHEM R00763OTAVA-BB 7020618035UKRORGSYN-BB BBV-030266[4-(2,5-DIMETHYL-PYRROL-1-YL)-PHENYL]-ACETIC ACID4-(2,5-DIMETHYL-1H-PYRROL-1-YL)-BENZENEACETIC ACID[4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl]-acetic acid
CBMicro_005721ChemDiv2_000574Oprea1_430537Oprea1_575327CHEMBL209974SCHEMBL29182157BDBM11996DTXSID40354236
Database identifiers
- CAS
26165-63-9- PubChem CID
- 767161
- DTXSID
DTXSID40354236- ChEMBL
CHEMBL209974- EC Number
- 987-570-2
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 42.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 261
Physicochemical properties
- Melting point
- 110 · 110-112 °C
- Boiling point
- 401.2 · 401.2±33.0 °C(Predicted)
- Density
- 1.12 · 1.12±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 4.08 · 4.08±0.10(Predicted)
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Warning
- Hazard statements
- 228 · H228-H319-H335
- Precautionary statements
- 261 · P261-P264b-P271-P280-P304+P340-P305+P351+P338-P312-P370+P378r-P403+P233-P501c
- Hazard Codes
- Xi
- Risk Statements
- 37 · 37/38-41
- Safety Statements
- 26 · 26-39
- 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.
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
- risk_code
- 37/38-41
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi
- safety_code
- 26-39
- hazard_class
- IRRITANT
- Hazard statements
- H228-H319-H335
- Precautionary statements
- P261-P264b-P271-P280-P304+P340-P305+P351+P338-P312-P370+P378r-P403+P233-P501c
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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