isothiocyanatoethane

• ChemBase ID: 109197
• Molecular Formular: C3H5NS
• Molecular Mass: 87.1435
• Monoisotopic Mass: 87.01427017
• SMILES: CCN=C=S
• Canonical SMILES: CCN=C=S
• InChI: InChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3
• InChIKey: HBNYJWAFDZLWRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isothiocyanatoethane
• IUPAC Traditional name: isothiocyanatoethane
• Synonyms: ETHYL ISOTHIOCYANATE; isothiocyanatoethane; Ethyl mustard oil; Ethyl isothiocyanate; 乙基芥子油; 异硫氰酸乙酯

Database IDs

• CAS Number: 542-85-8
• EC Number: 208-831-2
• MDL Number: MFCD00004820
• Beilstein Number: 1737705
• Merck Index: 143815
• PubChem SID: 24845699; 162095058; 24894513
• PubChem CID: 10966
• FEMA ID: 4420

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.426458
• LogD (pH = 7.4): 1.426458
• Log P: 1.426458
• Molar Refractivity: 26.0777 cm^3
• Polarizability: 10.141533 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -6 °C(lit.); -6°C
• Boiling Point: 130-132 °C(lit.); 130-132°C
• Flash Point: 24 °C; 32°C(89°F); 75.2 °F
• Density: 0.995; 0.995 g/mL at 25 °C(lit.)
• Refractive Index: 1.5110; n20/D 1.512; n20/D 1.512(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: NX8590000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2924; UN2929
• German water hazard class: 3
• Hazard Class: 3; 6.1
• Packing Group: 3; II
• Risk Statements: 10-23/24/25-34-42/43-50; 10-23/24/25-34-42-50
• Safety Statements: 23-26-36/37/39-45-61
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H311-H314-H331-H334-H400; H300-H310-H330-H334-H314-H318-H226-H400
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A; P261-P273-P280-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2924 3/PG 3

Product Information

• Purity: ≥97.0% (GC); 97%
• Grade: purum
• Linear Formula: C2H5NCS

DETAILS

MP Biomedicals - 05210187

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W442000

Packaging
1 kg in glass bottle
1 sample in glass bottle

Sigma Aldrich - E33904

Packaging
10, 50 g in glass bottle