3-isothiocyanatoprop-1-ene

• ChemBase ID: 52250
• Molecular Formular: C4H5NS
• Molecular Mass: 99.1542
• Monoisotopic Mass: 99.01427017
• SMILES: C(C=C)N=C=S
• Canonical SMILES: C=CCN=C=S
• InChI: InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
• InChIKey: ZOJBYZNEUISWFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isothiocyanatoprop-1-ene
• IUPAC Traditional name: allyl isothiocyanate
• Synonyms: Allyl isothiocyanate; synthetic mustard oil; 3-isothiocyanatoprop-1-ene; AITC; Oil of mustard; Allyl isothiocyanate; 芥子油; 异硫氰酸烯丙酯

Database IDs

• CAS Number: 57-06-7
• EC Number: 200-309-2
• MDL Number: MFCD00004822
• Beilstein Number: 773748
• PubChem SID: 24863504; 162057013; 24862709; 24845895; 24900811
• PubChem CID: 5971
• CHEMBL: 233248
• Chemspider ID: 21105854
• FEMA ID: 2034
• KEGG ID: D02818
• Unique Ingredient Identifier: BN34FX42G3
• Wikipedia Title: Allyl_isothiocyanate
• Council of Europe Number: 2110
• Flavis Number: 12.025

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8008999
• LogD (pH = 7.4): 1.8008999
• Log P: 1.8008999
• Molar Refractivity: 30.4918 cm^3
• Polarizability: 11.754362 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -102°C; -80 °C(lit.)
• Boiling Point: 148 - 154°C; 150 °C(lit.); 150°C
• Flash Point: 114.8 °F; 46 °C
• Density: 1.01; 1.013 g/mL at 25 °C(lit.); 1.013–1.020 g/cm^3
• Refractive Index: n20/D 1.529(lit.); n20/D 1.530

Safety Information

• Storage Warning: TOXIC, FLAMMABLE
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 1545
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 10-23/24/25-36/37/38-42/43-50/53; 23/24/25-36/37/38-42/43-50/53
• Safety Statements: 23-26-36/37-45-61; 26-36/37-45-60-61
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301 + H331-H310-H315-H317-H319-H334-H410; H301 + H331-H310-H315-H317-H319-H334-H410
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P302 + P350-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1545 6.1/PG 2
• Storage Temperature: 2-8°C
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥93%; ≥98% (GC); 95%; 98%
• Grade: Halal; Kosher; NI; PESTANAL®, analytical standard; purum
• Contains: 0.1% BHT as stabilizer; BHT as stabilizer
• Quality: stabilized
• Linear Formula: CH2=CHCH2NCS

DETAILS

Sigma Aldrich - W203408

Biochem/physiol Actions
Naturally occurring constituent of cruciferous vegetables that has anti-tumor and anti-oxidant properties. Induces the activity of phase II detoxification enzymes in the urinary bladder and, thus, may be chemoprotective against bladder cancer.
Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in steel drum
500 g in glass bottle

Sigma Aldrich - 377430

Biochem/physiol Actions
Naturally occurring constituent of cruciferous vegetables that has anti-tumor and anti-oxidant properties. Induces the activity of phase II detoxification enzymes in the urinary bladder and, thus, may be chemoprotective against bladder cancer.
Packaging
5, 100, 500 g in glass bottle

Sigma Aldrich - 06019

Biochem/physiol Actions
Naturally occurring constituent of cruciferous vegetables that has anti-tumor and anti-oxidant properties. Induces the activity of phase II detoxification enzymes in the urinary bladder and, thus, may be chemoprotective against bladder cancer.

Sigma Aldrich - 36682

Biochem/physiol Actions
Naturally occurring constituent of cruciferous vegetables that has anti-tumor and anti-oxidant properties. Induces the activity of phase II detoxification enzymes in the urinary bladder and, thus, may be chemoprotective against bladder cancer.
Packaging
bottled under inert gas
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH