[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenoxy]acetic acid
Basic information
- CAS
313701-94-9- Standard SMILES
Cc1ccc(C)n1-c1ccc(OCC(=O)O)cc1- InChIKey
VKHKAGOXFDDDIY-UHFFFAOYSA-N- Molecular formula
- C14H15NO3
- Average molar mass
- 245.27 g/mol
- Monoisotopic mass
- 245.10519334
Names & identifiers
- Preferred name
- [4-(2,5-dimethyl-1H-pyrrol-1-yl)phenoxy]acetic acid
- IUPAC
- 2-[4-(2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid
- English name
- 2-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenoxy]Acetic acid
- Molecular formula
- C14H15NO3
- Molecular weight
- 245.27
Names & synonyms
313701-94-92-[4-(2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid2-(4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenoxy)acetic acid[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenoxy]acetic acid2-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenoxy]Acetic acidBIM-0001419.P001CBMicro_001334Oprea1_455325cid_776871CHEMBL1443537SCHEMBL13856182BDBM42119
Show more names
VKHKAGOXFDDDIY-UHFFFAOYSA-NAcetic acid, 2-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenoxy]-
DTXSID30354604SMSF0010806NSC727422AKOS000323866CB02717EBC-610512NSC 727422NSC-727422
Database identifiers
- CAS
313701-94-9- PubChem CID
- 776871
- DTXSID
DTXSID30354604- ChEMBL
CHEMBL1443537
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 51.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 277
Physicochemical properties
- Boiling point
- 420.1 · 420.1±40.0 °C(Predicted)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- pka
- 3.05 · 3.05±0.10(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.
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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