W401404

2-Phenylethyl isothiocyanate

FG

• Synonym(s): Phenethyl isothiocyanate, 2-Phenylethyl isothiocyanate
• Linear Formula: C₆H₅CH₂CH₂NCS
• CAS Number: 2257-09-2
• Molecular Weight: 163.24
• FEMA Number: 4014
• Beilstein/REAXYS Number: 2084162
• EC Number: 218-855-5
• MDL number: MFCD00004821
• UNSPSC Code: 12164502
• PubChem Substance ID: 24901970
• Flavis number: 12.193
• NACRES: NA.21

Properties

• biological source: synthetic
• Quality Level: 400
• grade: FG; Fragrance grade; Halal; Kosher
• agency: follows IFRA guidelines
• reg. compliance: EU Regulation 1223/2009; EU Regulation 1334/2008 & 178/2002
• refractive index: n20/D 1.5888 (lit.)
• bp: 139-140 °C/11 mmHg (lit.)
• density: 1.094 g/mL at 25 °C (lit.)
• application(s): flavors and fragrances
• documentation: see Safety & Documentation for available documents
• food allergen: no known allergens
• fragrance allergen: no known allergens
• organoleptic: green; sulfurous
• SMILES string: S=C=NCCc1ccccc1
• InChI: 1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
• InChI key: IZJDOKYDEWTZSO-UHFFFAOYSA-N
• Gene Information: human ... CYP1A2(1544)

Description

General description

2-Phenylethyl isothiocyanate (2-PE ITC) is a bioactive isothiocyanate mainly found in Brassica vegetables. It is produced by the enzymatic hydrolysis of 2-phenylethyl glucosinolate. 2-PE ITC is the main compound responsible for the nematicidal effect of Brassica root tissues against (Pratylenchus neglectus Filipjev), a root-lesion nematode. This ability makes it a promising candidate for the development of soil fumigants.

Safety Information

• pictograms: GHS08,GHS07
• signalword: Danger
• hcodes: H302 + H312 + H332,H315,H317,H319,H334,H335
• pcodes: P261 - P264 - P280 - P301 + P312 - P302 + P352 + P312 - P305 + P351 + P338
• Hazard Classifications: Acute Tox. 4 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral - Eye Irrit. 2 - Resp. Sens. 1 - Skin Irrit. 2 - Skin Sens. 1 - STOT SE 3
• target_organs: Respiratory system
• Storage Class: 10 - Combustible liquids
• wgk_germany: WGK 3
• flash_point_f: 235.4 °F - closed cup
• flash_point_c: 113 °C - closed cup
• ppe: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter