Benzene,(1-isothiocyanatoethyl)-

Names

[ Name ]:
Benzene,(1-isothiocyanatoethyl)-

[Synonym ]:
MFCD00022061
(+/-)-1-phenylethylisothiocyanate
(n)-1-phenylethyl isothiocyanate
(1-isothiocyanato-ethyl)-benzene
1-Phenethylisothiocyanate

Biological Activity

[Description]:

(1-Isothiocyanatoethyl)benzene (compound 27) is an antimicrobial agent[1].

[Related Catalog]:

Research Areas >> Infection

Signaling Pathways >> Anti-infection >> Bacterial

[References]

[1]. Arkady Mustaev, et al. Isothiocyanate compounds, pharmaceutical compositions, and uses thereof. WO2008082692A2.

Chemical & Physical Properties

[ Density]:
1.06

[ Boiling Point ]:
246.4ºC at 760mmHg

[ Molecular Formula ]:
C₉H₉NS

[ Molecular Weight ]:
163.24

[ Flash Point ]:
102.3ºC

[ Exact Mass ]:
163.04600

[ PSA ]:
44.45000

[ LogP ]:
2.85040

[ Index of Refraction ]:
1.581

[ Storage condition ]:
2-8°C

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: NX8800000

CHEMICAL NAME :: Isothiocyanic acid, (alpha-methylbenzyl) ester

CAS REGISTRY NUMBER :: 4478-92-6

LAST UPDATED :: 199712

DATA ITEMS CITED :: 1

MOLECULAR FORMULA :: C9-H9-N-S

MOLECULAR WEIGHT :: 163.25

WISWESSER LINE NOTATION :: SCNY1&R

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#02755

Safety Information

[ Hazard Codes ]:
T+

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

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

[ RIDADR ]:
UN 2810

[ Packaging Group ]:
III