Phenethyl isothiocyanate - CAS 2257-09-2

Catalog:	BB017670
Product Name:	Phenethyl isothiocyanate
CAS:	2257-09-2
Synonyms:	2-isothiocyanatoethylbenzene

Technical Data

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Computed Properties

IUPAC Name:	2-isothiocyanatoethylbenzene
Description:	Phenethyl isothiocyanate (CAS# 2257-09-2) is a compound useful in organic synthesis.
Molecular Weight:	163.24
Molecular Formula:	C9H9NS
Canonical SMILES:	C1=CC=C(C=C1)CCN=C=S
InChI:	InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
InChI Key:	IZJDOKYDEWTZSO-UHFFFAOYSA-N
Boiling Point:	113 °C (1 mmHg)
Flash Point:	100°C
Density:	1.094 g/cm³
Appearance:	Colourless to pale yellow liquid
Storage:	Refrigerator, Under Inert Atmosphere
LogP:	2.33190
Refractive Index:	1.586-1.591
Vapor Pressure:	0.01 [mmHg]

Publication Number	Title	Priority Date
CN-113318205-A	Traditional Chinese medicine composition for treating pleural effusion and pericardial effusion	20210615
CN-112913849-A	Pesticide composition containing isothiocyanate compounds and application of pesticide composition in prevention and treatment of plant diseases	20210126
CN-112674332-A	Antioxidant composition containing folic acid and nutrition tablet	20201202
CN-112335648-A	Cell cryopreservation liquid	20201112
CN-112155016-A	Isothiocyanate and fluopyram composition, preparation and application	20200907

PMID	Publication Date	Title	Journal
32070777	20200601	Combination of xanthohumol and phenethyl isothiocyanate inhibits NF-κB and activates Nrf2 in pancreatic cancer cells	Toxicology in vitro : an international journal published in association with BIBRA
32289289	20200601	Anti-rheumatic activity of Phenethyl isothiocyanate via inhibition of histone deacetylase-1	Chemico-biological interactions
26678675	20170101	Phenethyl isothiocyanate alters the gene expression and the levels of protein associated with cell cycle regulation in human glioblastoma GBM 8401 cells	Environmental toxicology
27579538	20161115	PEITC-mediated inhibition of mRNA translation is associated with both inhibition of mTORC1 and increased eIF2α phosphorylation in established cell lines and primary human leukemia cells	Oncotarget
26945724	20160415	Iron depletion in HCT116 cells diminishes the upregulatory effect of phenethyl isothiocyanate on heme oxygenase-1	Toxicology and applied pharmacology

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GHS Hazard Statement:	H302 (99.94%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501
Signal Word:	Warning

Complexity:	144
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	163.04557046
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	163.04557046
Rotatable Bond Count:	3
Topological Polar Surface Area:	44.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.5