(2-isothiocyanatoethyl)benzene

• ChemBase ID: 86920
• Molecular Formular: C9H9NS
• Molecular Mass: 163.23946
• Monoisotopic Mass: 163.04557029
• SMILES: S=C=NCCc1ccccc1
• Canonical SMILES: S=C=NCCc1ccccc1
• InChI: InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
• InChIKey: IZJDOKYDEWTZSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-isothiocyanatoethyl)benzene
• IUPAC Traditional name: 2-phenethylisothiocyanate; phenethyl isothiocyanate
• Synonyms: 2-Phenylethyl isothiocyanate; Phenethyl isothiocyanate; (2-isothiocyanatoethyl)benzene; 2-PHENYLETHYL ISOTHIOCYANATE; phenethyl isothiocyanate; (2-Isothiocyanatoethyl)benzene; Phenylethyl isothiocyanate; Phenethyl mustard oil; β-Phenylethyl isothiocyanate; Phenethyl isothiocyanate; 2-Phenylethyl isothiocyanate; 2-苯基乙基异硫代氰酸酯; 异硫氰酸苯乙酯; 异硫氰酸-β-苯乙酯; 2-苯基乙基异硫代氰酸酯; 异硫氰酸苯乙酯; 异硫氰酸2-苯乙酯; 2-苯基乙基 异硫氰酸酯

Database IDs

• CAS Number: 2257-09-2
• EC Number: 218-855-5
• MDL Number: MFCD00004821
• Beilstein Number: 2084162
• PubChem SID: 24855324; 24887239; 162074036; 24901970
• PubChem CID: 16741
• CHEBI ID: 351346
• CHEMBL: 151649
• Chemspider ID: 15870
• FEMA ID: 4014
• Wikipedia Title: Phenethyl_isothiocyanate
• Flavis Number: 12.193

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0827844
• LogD (pH = 7.4): 3.0827844
• Log P: 3.0827844
• Molar Refractivity: 50.6967 cm^3
• Polarizability: 19.698542 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichoromethane; Ethyl Acetate
• Apperance: Light Yellow Liquid
• Boiling Point: 139-140 °C/11 mmHg(lit.); 139-140°C/11mm; 139-158°C@1-5mm; 75 °C/25 mmHg
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.090; 1.094 g/mL at 20 °C(lit.); 1.094 g/mL at 25 °C(lit.)
• Refractive Index: 1.5888; n20/D 1.588; n20/D 1.5888(lit.)

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• Storage Warning: Moisture Sensitive
• RTECS: NX9115000
• European Hazard Symbols: Corrosive (C); X; Irritant (Xi); Harmful (Xn)
• UN Number: 2206; UN2922
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 3; III
• Risk Statements: 20/21/22-34; 20/21/22-36/37/38-42; R:36/37/38
• Safety Statements: 23-26-36; 26-36/37/39-45; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H317-H319-H332-H334-H335; H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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
• RID/ADR: UN 2206 6.1/PG 3
• Storage Temperature: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Gene Information: human ... CYP1A2(1544)
• Allergens: no known allergens

Product Information

• Purity: ≥95.0% (GC); ≥99%; 97%; 98%; 99%
• Grade: FG; Halal; Kosher; purum
• Linear Formula: C6H5CH2CH2NCS
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 05203786

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 253731

Packaging
5 g in glass bottle

Sigma Aldrich - W401404

Packaging
1 kg in glass bottle