3-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid

HCID 213329

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Basic information

CAS: 26180-28-9
Standard SMILES: Cc1ccc(C)n1-c1cccc(C(=O)O)c1
InChIKey: NJPUZFUOUGTNOV-UHFFFAOYSA-N
Molecular formula: C13H13NO2
Average molar mass: 215.25 g/mol
Monoisotopic mass: 215.09462866

Names & identifiers

Preferred name: 3-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
IUPAC: 3-(2,5-dimethylpyrrol-1-yl)benzoic acid
English name: 3-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
Molecular formula: C13H13NO2
Molecular weight: 215.25

Names & synonyms

3-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acidRefChem:49013026180-28-93-(2,5-dimethylpyrrol-1-yl)benzoic acidBenzoic acid, m-(2,5-dimethylpyrrol-1-yl)-MFCD00453922MLS0000530363-(2,5-Dimethyl-pyrrol-1-yl)-benzoic acidbenzoic acid, 3-(2,5-dimethyl-1h-pyrrol-1-yl)-SMR0000689993-(2,5-dimethylpyrrolyl)benzoic acidSR-01000430237

Show more names

OTAVA-BB 7020618033UKRORGSYN-BB BBV-158012

3-(2,5-dimethylpyrrol-1-yl) benzoic acdm-(2,5-Dimethylpyrrol-1-yl)benzoic acidCBChromo1_000069Probes1_000069Probes1_000276Probes2_000222Probes2_000239Cambridge id 5128773

Database identifiers

CAS: 26180-28-9
PubChem CID: 213329
DTXSID: DTXSID50180806
ChEMBL: CHEMBL213432
UNII: FRU7G67S4W
EC Number: 675-521-5
Nikkaji: J3.238.129D

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 42.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 257

Physicochemical properties

Melting point: 146 °C · 146 °C
Boiling point: 401.9 · 401.9±33.0 °C(Predicted)
Density: 1.14 · 1.14±0.1 g/cm3(Predicted)
pka: 3.71 · 3.71±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313