Basic information
- CAS
5449-90-1- Standard SMILES
O=C(O)Cc1ccc(-c2ccccc2)[nH]1- InChIKey
XQJSJRJYORMNQE-UHFFFAOYSA-N- Molecular formula
- C12H11NO2
- Average molar mass
- 201.22 g/mol
- Monoisotopic mass
- 201.07897859
Names & identifiers
- Preferred name
- 5-Phenyl-1H-pyrrole-2-acetic acid
- IUPAC
- 2-(5-phenyl-1H-pyrrol-2-yl)acetic acid
- English name
- 5-Phenyl-1H-pyrrole-2-acetic acid
- Molecular formula
- C12H11NO2
- Molecular weight
- 201.22
Names & synonyms
Pyrrole-2-acetic acid, 5-phenyl-5449-90-11h-pyrrole-2-acetic acid, 5-phenyl-5-Phenyl-pyrrole-2-acetic acidEV6CAW13OP5-Phenyl-1H-pyrrole-2-acetic acidNSC 16451BRN 0157785UNII-EV6CAW13OPNSC-16451DTXSID902028944-22-00-01227 (Beilstein Handbook Reference)
Show more names
RefChem:198974DTXCID201253852-(5-phenyl-1H-pyrrol-2-yl)acetic acidNSC16451AKOS023207854(5-PHENYL-1H-PYRROL-2-YL)ACETIC ACID
Database identifiers
- CAS
5449-90-1- PubChem CID
- 95079
- DTXSID
DTXSID90202894- UNII
- EV6CAW13OP
- Nikkaji
- J87.064A
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 53.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 224
Physicochemical properties
- Melting point
- 144 · 144-145 °C (decomp)
- Boiling point
- 421.4 · 421.4±30.0 °C(Predicted)
- Density
- 1.253 · 1.253±0.06 g/cm3(Predicted)
- pka
- 4.47 · 4.47±0.10(Predicted)
- FDA UNII
- 6 CAW13OP · EV6CAW13OP
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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