Phenylethyl isothiocyanate

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Names

[ CAS No. ]:
2257-09-2

[ Name ]:
Phenylethyl isothiocyanate

[Synonym ]:
PhCH2CH2NCS
Phenylethyl isothiocyanate
2-Phenylethyl Isothiocyanate
EINECS 218-855-5
PEITC
Isothiocyanic Acid 2-Phenylethyl Ester
Phenylaethylsenfoel
Phenethyl mustard oil
MFCD00004821
Phenethyl Isothiocyanate
2-phenylethyl-ITC
2-isothiocyanatoethylbenzene

Chemical & Physical Properties

[ 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

MSDS

Click to get detail MSDS

Toxicological Information

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

Safety Information

[ 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

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

  • Carbon disulphide
  • 2-Phenylethanamine
  • Triethylammonium-(2-phenylethyl)dithiocarbamat
  • O,O-Di-2-pyridinyl carbonothioate
  • phenethyl-dithiocarbamic acid
  • N,N'-Thiocarbonyldiimidazole
  • Thiophosgene
  • ethyl 2-phenylethylcarbamothioylsulfanylformate
  • Triphosgene
  • N-(phenethyl)-N'-(phenethyl)thiourea

DownStream

  • 1-Benzyl-3-phenethyl-2-thiourea
  • 2-phenylethylthiourea
  • 7-Amino-3,4-dihydro-1(2H)-isoquinolinone
  • 3,4-Dihydroisoquinolin-1(2H)-one
  • Hydrazinecarbothioamide,N-(2-phenylethyl)-
  • Thiourea,N-phenyl-N'-(2-phenylethyl)-
  • 7-NITRO-3,4-DIHYDRO-2H-ISOQUINOLIN-1-ONE
  • 1-[(3-methyl-4-phenyl-pyridin-2-yl)methylideneamino]-3-phenethyl-thiourea
  • 1,2,3,4-TETRAHYDROISOQUINOLINE-1-THIONE
  • 7-Iodo-3,4-dihydroisoquinolin-1(2H)-one

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%

Articles

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...


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Related Compounds

  • 3-phenylethyl isothiocyanate
  • 1-phenylethyl isothiocyanate
  • 2-Phenylethyl isothiocyanate-d5
  • 1,2-diphenylethyl isothiocyanate
  • 2,2-DIPHENYLETHYL ISOTHIOCYANATE
  • (n)-1-phenylethyl isothiocyanate
  • 4-cyano-N-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]benzamide
  • N-(4-methoxybenzyl)-2-(3-oxo-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-2(3H)-yl)acetamide
  • ethyl 2-((1,5-diphenyl-1H-imidazol-2-yl)thio)acetate
  • N-cyclopentyl-2-{[6-(propan-2-yl)pyrimidin-4-yl]sulfanyl}acetamide
  • N-cyclohexyl-2-(8-morpholino-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2(3H)-yl)acetamide
  • 1-(2-chlorobenzyl)-3-(piperidin-1-ylsulfonyl)pyridin-2(1H)-one
  • N-(4-butylphenyl)-2-((4-(pyrrolidin-1-yl)pyrimidin-2-yl)thio)acetamide
  • N-(2-bromophenyl)-2-((4-(pyrrolidin-1-yl)pyrimidin-2-yl)thio)acetamide
  • N-[(1-hydroxycyclopentyl)methyl]thiophene-3-carboxamide
  • N-((1-hydroxycyclopentyl)methyl)-3-methylbenzamide
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