3-Chlorobenzyl isothiocyanate

Modify Date: 2025-08-25 19:22:14

3-Chlorobenzyl isothiocyanate Structure
3-Chlorobenzyl isothiocyanate structure
 Common Name 3-Chlorobenzyl isothiocyanate
CAS Number 3694-58-4 Molecular Weight 183.65800
Density 1.18g/cm3 Boiling Point 140 °C
Molecular Formula C8H6ClNS Melting Point N/A
MSDS N/A Flash Point 122.4ºC

 Names

Name 3-Chlorobenzyl isothiocyanate
Synonym More Synonyms

 Chemical & Physical Properties

Density 1.18g/cm3
Boiling Point 140 °C
Molecular Formula C8H6ClNS
Molecular Weight 183.65800
Flash Point 122.4ºC
Exact Mass 182.99100
PSA 44.45000
LogP 2.94280
Index of Refraction 1.581
InChIKey GGNLZOLEJMSOKU-UHFFFAOYSA-N
SMILES S=C=NCc1cccc(Cl)c1

 Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
NX8457000
CHEMICAL NAME :
Isothiocyanic acid, m-chlorobenzyl ester
CAS REGISTRY NUMBER :
3694-58-4
BEILSTEIN REFERENCE NO. :
2085926
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C8-H6-Cl-N-S
MOLECULAR WEIGHT :
183.66
WISWESSER LINE NOTATION :
SCN1R CG

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 :
100 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#07917

 Safety Information

Hazard Codes T
Risk Phrases R20/21/22
Safety Phrases S26-S36/37/39-S45
RIDADR 2810
HS Code 2930909090

 Precursor & DownStream

Precursor  2

DownStream  0

 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%

 Synonyms

1-chloro-3-(isothiocyanatomethyl)benzene
MFCD00046820
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