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

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Names

[ CAS No. ]:
26180-28-9

[ Name ]:
3-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid

[Synonym ]:
Benzoic acid, 3-(2,5-dimethyl-1H-pyrrol-1-yl)-
3-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid

Chemical & Physical Properties

[ Density]:
1.1±0.1 g/cm3

[ Boiling Point ]:
401.9±33.0 °C at 760 mmHg

[ Molecular Formula ]:
C13H13NO2

[ Molecular Weight ]:
215.248

[ Flash Point ]:
196.9±25.4 °C

[ Exact Mass ]:
215.094635

[ PSA ]:
42.23000

[ LogP ]:
3.68

[ Vapour Pressure ]:
0.0±1.0 mmHg at 25°C

[ Index of Refraction ]:
1.579

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DG9096716
CHEMICAL NAME :
Benzoic acid, m-(2,5-dimethylpyrrol-1-yl)-
CAS REGISTRY NUMBER :
26180-28-9
LAST UPDATED :
199803
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C13-H13-N-O2
MOLECULAR WEIGHT :
215.27

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1600 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FRXXBL French Demande Patent Document. (U.S. Patent and Trademark Office, Foreign Patents, Washington, DC 20231) Volume(issue)/page/year: #2054474

Safety Information

[ HS Code ]:
2933990090

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

  • 3-Aminobenzoic acid
  • Acetonylacetone

DownStream

Customs

[ HS Code ]: 2933990090

[ Summary ]:
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

Related Compounds

  • 4-chloro-3-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
  • 3-[(2,5-Dimethyl-1H-pyrrol-1-yl)methyl]benzoic acid
  • 2-[3-(hydroxymethyl)-2,5-dimethyl-1h-pyrrol-1-yl]-benzoic acid methyl ester
  • 4-[3-(hydroxymethyl)-2,5-dimethyl-1h-pyrrol-1-yl]-benzoic acid ethyl ester
  • 4-[3-(hydroxymethyl)-2,5-dimethyl-1h-pyrrol-1-yl]-benzoic acid methyl ester
  • 2-Chloro-5-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid