4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid
Basic information
- CAS
15898-26-7- Standard SMILES
Cc1ccc(C)n1-c1ccc(C(=O)O)cc1- InChIKey
WNZAIUIEXCYTCY-UHFFFAOYSA-N- Molecular formula
- C13H13NO2
- Average molar mass
- 215.25 g/mol
- Monoisotopic mass
- 215.09462866
Names & identifiers
- Preferred name
- 4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid
- IUPAC
- 4-(2,5-dimethylpyrrol-1-yl)benzoic acid
- English name
- 4-(2,5-Dimethyl-pyrrol-1-yl)-benzoic acid
- Molecular formula
- C13H13NO2
- Molecular weight
- 215.25
Names & synonyms
15898-26-74-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acidDTXSID80332598RefChem:286922DTXCID20283691630-155-54-(2,5-dimethylpyrrol-1-yl)benzoic acid4-(2,5-Dimethyl-pyrrol-1-yl)-benzoic acidMFCD00453921Benzoic acid, 4-(2,5-dimethyl-1H-pyrrol-1-yl)-MLS0005301624-(2,5-Dimethyl-1H-pyrrol-1-yl)benzene-carboxylic acid
Show more names
AKOS BB-3565BUTTPARK 19\07-90RARECHEM AL BE 10364-(2,5-dimethyl-1-pyrrolyl)benzoatep-(2,5-Dimethyl-1-pyrryl)benzoic acid1-(4-CARBOXYPHENYL)-2,5-DIMETHYLPYRROLE1-(4-Carboxyphenyl)-2,5-dimethyl-1H-pyrrole
SMR0001351394-(2,5-dimethyl-1-pyrrolyl)benzoic acid4-(2,5-dimethylpyrrolyl)benzoic acidMaybridge1_006578Oprea1_047150Oprea1_664850CHEMBL212827cid_459078
Database identifiers
- CAS
15898-26-7- PubChem CID
- 459078
- DTXSID
DTXSID80332598- ChEMBL
CHEMBL212827- EC Number
- 630-155-5
- Nikkaji
- J2.828.374A
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 42.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 249
Physicochemical properties
- Melting point
- 181 · 181-184°C
- Boiling point
- 383.8 · 383.8±30.0 °C(Predicted)
- Density
- 1.14 · 1.14±0.1 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 3.82 · 3.82±0.10(Predicted)
- Appearance
- Brown to orange Solid
- CAS DataBase Reference
- 15898 · 15898-26-7(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 280 · P280
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
- Hazard Note
- Harmful
- HazardClass
- IRRITANT
- HS Code
- 2916399090 · 2916399090
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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2916399090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_note
- Harmful
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Precautionary statements
- P280
Suppliers
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Related reactions
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Compound notes
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