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Merck

01230

Acetyl isothiocyanate

≥97.0% (GC)

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About This Item

Linear Formula:
CH3CON=C=S
CAS Number:
13250-46-9
Molecular Weight:
101.13
NACRES:
NA.26
PubChem Substance ID:
329747232
UNSPSC Code:
12352106
MDL number:
MFCD01862831
Beilstein/REAXYS Number:
635801

Key Documents

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Product Name

Acetyl isothiocyanate, ≥97.0% (GC)

SMILES string

CC(=O)N=C=S
CC(=O)N=C=S

InChI

1S/C3H3NOS/c1-3(5)4-2-6/h1H3

InChI key

VITFJKNVGRZRKB-UHFFFAOYSA-N

assay

≥97.0% (GC)

form

liquid

refractive index

n20/D 1.532

bp

132-133 °C (lit.)

density

1.151 g/mL at 20 °C (lit.)

storage temp.

−20°C

Quality Level

100

pictograms

Skull and crossbonesHealth hazard
GHS06,GHS08

signalword

Danger

Hazard Classifications

Acute Tox. 3 Dermal - Acute Tox. 3 Inhalation - Acute Tox. 3 Oral - Eye Irrit. 2 - Resp. Sens. 1 - Skin Irrit. 2 - STOT SE 3

target_organs

Respiratory system

supp_hazards

EUH014

Storage Class

6.1A - Combustible acute toxic Cat. 1 and 2 / very toxic hazardous materials

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

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Certificates of Analysis (COA)

Lot/Batch Number
BCCD0185
BCBL7752V

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Eva A M Schaefer et al.
Biochemical pharmacology, 85(3), 426-438 (2012-12-12)
TRPA1, a member of the transient receptor potential (TRP) family of cation channels, has mainly been characterized as a chemosensory protein in neuronal cells. TRPA1 is activated by toxic or irritating volatile agents like allyl isothiocyanate (AITC), tear gas, formalin
Stephen Bell
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 61(7), 1471-1477 (2005-04-12)
A wide range of ab initio and hybrid density functional methods and basis sets have been employed to calculate the barriers to methyl internal rotation in a range of molecules with the acetyl moiety. Comparison is made of the computed
B Mo et al.
Analytical biochemistry, 252(1), 169-176 (1997-11-05)
A new derivatizing reagent, acetyl isothiocyanate (AITC), is applied for C-terminal peptide sequencing. It has been successfully used to sequence six C-terminal residues of a synthetic peptide at low nanomole levels. According to the mechanism study of the derivatization of

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