4-nitrobenzyl thiocyanate

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Names

[ CAS No. ]:
13287-49-5

[ Name ]:
4-nitrobenzyl thiocyanate

[Synonym ]:
EINECS 236-299-1
4-Nitrobenzyl thiocyanate
p-Nitrobenzylthiocyanate
Thiocyanic acid,4-nitrobenzyl ester
MFCD00024784
4-Nitro-benzylthiocyanat
p-NO2-PhCH2SCN

Chemical & Physical Properties

[ Density]:
1.373g/cm3

[ Boiling Point ]:
367.9ºC at 760mmHg

[ Melting Point ]:
83-85ºC

[ Molecular Formula ]:
C8H6N2O2S

[ Molecular Weight ]:
194.21000

[ Flash Point ]:
176.3ºC

[ Exact Mass ]:
194.01500

[ PSA ]:
94.91000

[ LogP ]:
2.83228

[ Vapour Pressure ]:
1.33E-05mmHg at 25°C

[ Index of Refraction ]:
1.628

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XL1615000
CHEMICAL NAME :
Thiocyanic acid, (p-nitrobenzyl) ester
CAS REGISTRY NUMBER :
13287-49-5
LAST UPDATED :
198706
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C8-H6-N2-O2-S
MOLECULAR WEIGHT :
194.22
WISWESSER LINE NOTATION :
WNR D1SCN

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
20 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 16,870,1966
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
19 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PCBPBS Pesticide Biochemistry and Physiology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1971- Volume(issue)/page/year: 2,95,1972
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
18 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#04706

Safety Information

[ Risk Phrases ]:
R20/22;R32

[ Safety Phrases ]:
S22-S36/37

[ RIDADR ]:
UN 2811

[ HS Code ]:
2930909090

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

  • Potassium thiocyanate
  • 4-Nitrobenzyl chloride
  • 4-nitrobenzylbromide
  • (4-Nitrophenyl)methanol
  • N,N,N-Tributyl-1-butanaminium thiocyanate
  • zinc thiocyanate
  • benzoylthiocarbimide

DownStream

  • (4-Nitrophenyl)methanesulfonyl chloride
  • 4-Nitrotoluene
  • 4-NITROBENZOTHIOAMIDE
  • Hydroxy(4-(((4-(hydroxy(oxido)amino)benzyl)thio)methyl)phenyl)azane oxide

Customs

[ HS Code ]: 2930909090

[ Summary ]:
2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

Related Compounds

  • 4-nitro-2-(thiocyanatomethyl)phenol
  • 4-Nitrobenzyl (4S,5R,6S)-3-[(diphenylphosphono)oxy]-6-[(R)-1-hydroxyethyl]-4-Methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
  • (4-NITROBENZYL)TRIPHENYLPHOSPHONIUMBROMIDE
  • 4-nitrobenzyl N-(((4-nitrobenzyl)oxy)carbonyl)-S-trityl-L-cysteinate
  • 4-Nitrobenzyl carbamate
  • 4-Nitrobenzyl 2,3,4,6-Tetra-O-acetyl-1-thio--D-galactopryranoside
  • 4-((Cyclohexylamino)methyl)benzoic acid hydrochloride
  • 1-[(2,4-Dichlorophenyl)methyl]-N-(1,1-dimethylethyl)-2-methyl-1H-indole-3-methanamine
  • 2-Methoxy-6-(pyrazol-1-yl)-benzonitrile
  • 1H-3-Benzazepin-7-ol, 8-chloro-2,3,4,5-tetrahydro-5-(3-iodophenyl)-3-methyl-, (S)-
  • (4-Methyl-tetrahydro-furan-2-yl)-methanol
  • N-(1-cyanocyclopentyl)-2-[4-(4-fluorobenzenesulfonyl)-1,4-diazepan-1-yl]acetamide
  • 4,5,6,7-Tetrahydrobenzo[d]isoxazole-3-carbaldehyde
  • tert-Butyl-DL-alanine
  • 4-amino-N-[2-tert-butyl-1-(tetrahydro-2H-pyran-4-ylmethyl)-1H-benzimidazol-5-yl]-N-ethylbenzenesulfonamide
  • N-[3-(Aminooxy)propyl]-N-butyl-1-butanamine