Benzene,1-chloro-4-(isothiocyanatomethyl)-

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Names

[ CAS No. ]:
3694-45-9

[ Name ]:
Benzene,1-chloro-4-(isothiocyanatomethyl)-

[Synonym ]:
4-Chlorobenzyl isothiocyanate
1-chloro-4-(isothiocyanatomethyl)benzene
MFCD00041116

Chemical & Physical Properties

[ Density]:
1,27 g/cm3

[ Boiling Point ]:
170 °C

[ Molecular Formula ]:
C8H6ClNS

[ Molecular Weight ]:
183.65800

[ Flash Point ]:
169-170°C/25mm

[ Exact Mass ]:
182.99100

[ PSA ]:
44.45000

[ LogP ]:
2.94280

[ Index of Refraction ]:
1.6155

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
NX8470000
CHEMICAL NAME :
Isothiocyanic acid, p-chlorobenzyl ester
CAS REGISTRY NUMBER :
3694-45-9
BEILSTEIN REFERENCE NO. :
2085917
LAST UPDATED :
199712
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C8-H6-Cl-N-S
MOLECULAR WEIGHT :
183.66
WISWESSER LINE NOTATION :
SCN1R DG

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
100 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 :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
100 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: 21,121,1971
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
56 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#02757

Safety Information

[ Hazard Codes ]:
T: Toxic;

[ Risk Phrases ]:
R20/21/22;R36/37/38

[ Safety Phrases ]:
S26-S36/37/39

[ RIDADR ]:
2810

[ RTECS ]:
NX8470000

[ Packaging Group ]:
II

[ Hazard Class ]:
6.1

[ HS Code ]:
2930909090

Precursor & DownStream

Precursor

  • Thiophosgene
  • 4-Chlorobenzylamine
  • Carbon disulphide
  • 4-amino-7-((2R,3R,4S,5S)-5-(chloromethyl)-3,4-dihydroxytetrahydrofuran-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
  • 1,3-bis-(4-chloro-benzyl)-thiourea
  • Thiocyanic acid, (4-chlorophenyl)methyl ester

DownStream

  • 4-Chlorobenzylamine
  • 1-(4-CHLOROBENZOYL)-3-METHYL-2-(TRIFLUOROMETHYL)-1H-INDOLE
  • 3-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylthiourea

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

  • Benzene, 1-chloro-4-[(2-(methylsulfonyl)ethenyl]-
  • BENZENE, 1-CHLORO-4-[(4-METHYLPHENYL)METHYL]-
  • Benzene, 1-chloro-4-[(2-methylpropyl)thio]
  • Benzene,1-chloro-4-(ethoxymethyl)-
  • Benzene,1-chloro-4-(2-propen-1-ylthio)-
  • Benzene,1-chloro-4-(diethoxymethyl)-