Phenylethyl isothiocyanate

Modify Date: 2025-08-20 21:31:37

Phenylethyl isothiocyanate structure	Common Name	Phenylethyl isothiocyanate
	CAS Number	2257-09-2	Molecular Weight	163.23900
	Density	1.094 g/mL at 25 °C(lit.)	Boiling Point	75 °C0.25 mm Hg
	Molecular Formula	C₉H₉NS	Melting Point	N/A
	MSDS	Chinese USA	Flash Point	>230 °F
	Symbol	GHS07, GHS08	Signal Word	Danger

Use of Phenylethyl isothiocyanate

2-Phenylethyl isothiocyanate is a potent antifungal agent. 2-Phenylethyl isothiocyanate significantly inhibited spore germination and mycelial growth of Alternaria alternata, with a MIC (minimum inhibitory concentration) of 1.22 mM. The antifungal effect of 2-Phenylethyl isothiocyanate against Alternaria alternata might be via reduction in toxin content and breakdown of cell membrane integrity[1][2].

Name	phenethyl isothiocyanate
Synonym	More Synonyms

Description	2-Phenylethyl isothiocyanate is a potent antifungal agent. 2-Phenylethyl isothiocyanate significantly inhibited spore germination and mycelial growth of Alternaria alternata, with a MIC (minimum inhibitory concentration) of 1.22 mM. The antifungal effect of 2-Phenylethyl isothiocyanate against Alternaria alternata might be via reduction in toxin content and breakdown of cell membrane integrity[1][2].
Related Catalog	Research Areas >> Infection Signaling Pathways >> Anti-infection >> Fungal
References	[1]. B. J. Smith, et al. In vitro inhibition of soil microorganisms by 2-phenylethyl isothiocyanate. Plant Pathology. 4 October 2002;51(5):585-593. [2]. Zhang M, et al. 2-Phenylethyl Isothiocyanate Exerts Antifungal Activity against Alternaria alternata by Affecting Membrane Integrity and Mycotoxin Production. Toxins (Basel). 2020 Feb 15;12(2):124.

Description

Related Catalog

Research Areas >> Infection

Signaling Pathways >> Anti-infection >> Fungal

References

[1]. B. J. Smith, et al. In vitro inhibition of soil microorganisms by 2-phenylethyl isothiocyanate. Plant Pathology. 4 October 2002;51(5):585-593.

[2]. Zhang M, et al. 2-Phenylethyl Isothiocyanate Exerts Antifungal Activity against Alternaria alternata by Affecting Membrane Integrity and Mycotoxin Production. Toxins (Basel). 2020 Feb 15;12(2):124.

Density	1.094 g/mL at 25 °C(lit.)
Boiling Point	75 °C0.25 mm Hg
Molecular Formula	C₉H₉NS
Molecular Weight	163.23900
Flash Point	>230 °F
Exact Mass	163.04600
PSA	44.45000
LogP	2.33190
Vapour Pressure	0.0427mmHg at 25°C
Index of Refraction	n20/D 1.5888(lit.)
Water Solubility	insoluble

Phenylethyl isothiocyanate MSDS(Chinese)

CHEMICAL IDENTIFICATION

RTECS NUMBER :: NX9115000

CHEMICAL NAME :: Isothiocyanic acid, phenethyl ester

CAS REGISTRY NUMBER :: 2257-09-2

BEILSTEIN REFERENCE NO. :: 2084162

LAST UPDATED :: 199701

DATA ITEMS CITED :: 10

MOLECULAR FORMULA :: C9-H9-N-S

MOLECULAR WEIGHT :: 163.25

WISWESSER LINE NOTATION :: SCN2R

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

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 700 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

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

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Subcutaneous

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 150 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intravenous

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 50 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :: Mutation test systems - not otherwise specified

MUTATION DATA

TEST SYSTEM :: Mammal - species unspecified

DOSE/DURATION :: 800 ug/L

REFERENCE :: MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 300,111,1993

Symbol	GHS07, GHS08
Signal Word	Danger
Hazard Statements	H302 + H312 + H332-H315-H317-H319-H334-H335
Precautionary Statements	P261-P280-P305 + P351 + P338-P342 + P311
Personal Protective Equipment	Eyeshields;Faceshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter
Hazard Codes	Xn:Harmful;
Risk Phrases	R20/21/22
Safety Phrases	S23-S26-S36-S36/37
RIDADR	UN 2206 6.1/PG 3
WGK Germany	3
RTECS	NX9115000
Packaging Group	III
Hazard Class	8
HS Code	2930909090

Precursor 10
CAS#:75-15-0 Carbon disulphide CAS#:64-04-0 2-Phenylethanamine CAS#:24954-65-2 Triethylammoniu... CAS#:96989-50-3 O,O-Di-2-pyridi...
CAS#:19457-11-5 phenethyl-dithi... CAS#:6160-65-2 N,N'-Thiocarbon... CAS#:463-71-8 Thiophosgene CAS#:19457-13-7 ethyl 2-phenyle...
CAS#:32315-10-9 Triphosgene CAS#:18085-24-0 N-(phenethyl)-N...
DownStream 10
CAS#:35653-54-4 1-Benzyl-3-phen... CAS#:6815-00-5 2-phenylethylth... CAS#:66491-03-0 7-Amino-3,4-dih... CAS#:1196-38-9 3,4-Dihydroisoq...
CAS#:21198-23-2 Hydrazinecarbot... CAS#:15093-42-2 Thiourea,N-phen... CAS#:22245-96-1 7-NITRO-3,4-DIH... CAS#:76609-57-9 1-[(3-methyl-4-...
CAS#:6552-60-9 1,2,3,4-TETRAHY... CAS#:66491-04-1 7-Iodo-3,4-dihy...

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%

Phenethyl isothiocyanate, a naturally occurring phytochemical, is an antagonist of the aryl hydrocarbon receptor.

Mol. Nutr. Food. Res. 56(3) , 425-34, (2012)

The aryl hydrocarbon (Ah) receptor is a ligand-activated transcription factor that is activated by many carcinogens, and its target gene products play a major role in tumour development, so that antag...

Prediction and identification of drug interactions with the human ATP-binding cassette transporter multidrug-resistance associated protein 2 (MRP2; ABCC2).

J. Med. Chem. 51 , 3275-87, (2008)

The chemical space of registered oral drugs was explored for inhibitors of the human multidrug-resistance associated protein 2 (MRP2; ABCC2), using a data set of 191 structurally diverse drugs and dru...

In vitro metabolic conversion of the organic breakdown products of glucosinolate to goitrogenic thiocyanate anion.

J. Sci. Food Agric. 95 , 2244-51, (2015)

Glucosinolates are abundant in Brassicaceae vegetables, and they are degraded into various organic breakdown products (BPs) (R-CN, -NCS and -SCN) by myrosinase when plant tissues are damaged. This stu...

PhCH2CH2NCS

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