Acetic acid, (p-(1-pyrrolyl)phenyl)-
Basic information
- CAS
22048-71-1- Standard SMILES
O=C(O)Cc1ccc(-n2cccc2)cc1- InChIKey
KCZGWRZYJZGMQW-UHFFFAOYSA-N- Molecular formula
- C12H11NO2
- Average molar mass
- 201.22 g/mol
- Monoisotopic mass
- 201.07897859
Names & identifiers
- Preferred name
- Acetic acid, (p-(1-pyrrolyl)phenyl)-
- IUPAC
- 2-(4-pyrrol-1-ylphenyl)acetic acid
- English name
- [4-(1H-pyrrol-1-yl)phenyl]acetic acid
- Molecular formula
- C12H11NO2
- Molecular weight
- 201.22
Names & synonyms
22048-71-12-(4-(1H-pyrrol-1-yl)phenyl)acetic acidBenzeneacetic acid, 4-(1H-pyrrol-1-yl)-4-(1-Pyrryl)phenylacetic acid(p-(1-Pyrrolyl)phenyl)acetic acid2-[4-(1H-pyrrol-1-yl)phenyl]acetic acidBRN 1620223ACETIC ACID, (p-(1-PYRROLYL)PHENYL)-Acido 4-(1-pirril)fenilacetco [Italian]Acido 4-(1-pirril)fenilacetcoDTXSID301765255-20-05-00025 (Beilstein Handbook Reference)
Show more names
ASISCHEM B43622OTAVA-BB 7020618034Danazol Impurity 13Atenolol Impurity 194-(1-Pyrrolyl)phenylacetic Acid2-[4-(1-pyrrolyl)phenyl]acetic acid
RefChem:552008DTXCID1099016862-824-4[4-(1H-pyrrol-1-yl)phenyl]acetic acid(4-Pyrrol-1-yl-phenyl)-acetic acid2-(4-pyrrol-1-ylphenyl)acetic acidMFCD01672789MLS000716817
Database identifiers
- CAS
22048-71-1- PubChem CID
- 30923
- DTXSID
DTXSID30176525- ChEMBL
CHEMBL258756- EC Number
- 862-824-4
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 42.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 216
Experimental & physicochemical properties
LogP0.76
Solubility>30.2 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 180 · 180-182 °C(Solv: benzene (71-43-2))
- Boiling point
- 372.7 · 372.7±25.0 °C(Predicted)
- Density
- 1.15 · 1.15±0.1 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 4.09 · 4.09±0.10(Predicted)
- Appearance
- Light brown to brown Solid
- EWG's Food Scores
- 1 · 1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H302-H315-H319
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
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
- H335-H302-H315-H319
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Related reactions
2 records
Compound notes
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