1-Benzyl-1H-indole-3-carboxylic acid

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Names

[ CAS No. ]:
27018-76-4

[ Name ]:
1-Benzyl-1H-indole-3-carboxylic acid

[Synonym ]:
B8875_ALDRICH
1-Benzylindole-3-carboxylic acid
INDOLE-3-CARBOXYLIC ACID,1-BENZYL
1H-Indole-3-carboxylic acid, 1-(phenylmethyl)-
1-benzyl-indole-3-carboxylic acid
N-benzylindole-3-carboxylic acid
1-Benzyl-1H-indole-3-carboxylic acid
MFCD00057094
1-(phenylmethyl)-1H-indole-3-carboxylic acid

Chemical & Physical Properties

[ Density]:
1.2±0.1 g/cm3

[ Boiling Point ]:
496.3±28.0 °C at 760 mmHg

[ Molecular Formula ]:
C16H13NO2

[ Molecular Weight ]:
251.280

[ Flash Point ]:
254.0±24.0 °C

[ Exact Mass ]:
251.094635

[ PSA ]:
42.23000

[ LogP ]:
3.92

[ Vapour Pressure ]:
0.0±1.3 mmHg at 25°C

[ Index of Refraction ]:
1.626

[ Storage condition ]:
−20°C

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
NL5995800
CHEMICAL NAME :
Indole-3-carboxylic acid, 1-benzyl-
CAS REGISTRY NUMBER :
27018-76-4
BEILSTEIN REFERENCE NO. :
0404957
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C16-H13-N-O2
MOLECULAR WEIGHT :
251.30
WISWESSER LINE NOTATION :
T56 BNJ B1R& DVQ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
180 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#03773

Safety Information

[ RIDADR ]:
NONH for all modes of transport

[ WGK Germany ]:
3

[ RTECS ]:
NL5995800

[ HS Code ]:
2933990090

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

  • methyl 1-benzylindole-3-carboxylate
  • Benzyl bromide
  • 1H-Indole-3-carboxylic acid
  • N-benzylindole-3-carboxylic acid benzyl ester
  • Benzyl chloride
  • 1H-Indole-3-carboxaldehyde,1-(phenylmethyl)-
  • Methyl 3-indolecarboxylate
  • Indole
  • Indole-3-carboxaldehyde

DownStream

  • 1-benzylindole

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

  • 1-BENZYL-1H-INDOLE-3-CARBOXYLIC ACID METHYL ESTER
  • 1-Benzyl-1H-indole-3-carboxylic acid 2-morpholin-4-yl-2-phenyl-ethyl ester
  • 1-Benzyl-2-ethyl-5-methoxy-1H-indole-3-carboxylic acid
  • 1-Benzyl-5-hydroxy-2-isopropyl-1H-indole-3-carboxylic acid
  • 1-benzyl-2-methylindole-3-carboxylic acid
  • 1-benzyl-5-benzyloxy-2-methyl-indole-3-carboxylic acid ethyl ester