CAS 21055-37-8 Methyl 2-isothiocyanatoacetate (HCID 140795)

Names & identifiers

Preferred name: Methyl 2-isothiocyanatoacetate
IUPAC: methyl 2-isothiocyanatoacetate
English name: Methyl 2-isothiocyanatoacetate
Molecular formula: C4H5NO2S
Molecular weight: 131.15

Names & synonyms

Methyl 2-isothiocyanatoacetateDTXSID30175275NSC 218418RefChem:157353DTXCID8097766GOWGDPFDGIPFIK-UHFFFAOYSA-N21055-37-8Methyl isothiocyanatoacetateAcetic acid, 2-isothiocyanato-, methyl estermethyl 2-isothiocyanato acetateMETHYL2-ISOTHIOCYANATOACETATEMFCD00041119

Show more names

2-Methyl isothiocyanate2-isothiocyanatoacetatethyl 2-isothiocyanatoacetateMETHYL 2-ISOTHIOCYATOACETATEGlycine,N-carbonothioyl-,methylesterIsothiocyanatoacetic acid methyl ester

Acetic acid, isothiocyanato-, methyl esterMethyl 2-isothiocyanoacetatemethyl-2-isothiocyanatoacetateMethyl isothiocyanatoacetate #SCHEMBL544155Methyl N-(thioxomethylene)glycinateNSC218418AKOS000212196

Database identifiers

CAS: 21055-37-8
PubChem CID: 140795
DTXSID: DTXSID30175275
EC Number: 670-339-2
Nikkaji: J364.661K

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 70.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 8
Formal charge: 0
Complexity: 128

Physicochemical properties

Boiling point: 138 °C · 138 °C
Density: 1.21 · 1.210
refractive index: 1.52 · 1.5200
Flash point: 137 · 137-138°C/35mm
Sensitive: Moisture Sensitive
BRN: 2074764 · 2074764
CAS DataBase Reference: 21055 · 21055-37-8(CAS DataBase Reference)
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Warning
Hazard statements: 302 · H302-H312-H314-H318-H331
Precautionary statements: 280 · P280-P305+P351+P338-P309-P310
Hazard Codes: T
Risk Statements: 20 · 20/21/22-34-42
Safety Statements: 26 · 26-36/37/39
RIDADR: 2927 · 2927
HazardClass: 6.1 · 6.1
PackingGroup: II
HS Code: 2930909899 · 2930909899
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H331 (83.3%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H332 (16.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Corr. 1C (100%)；Acute Tox. 3 (83.3%)；Acute Tox. 4 (16.7%)

Safety data

ridadr: 2927
hs_code: 2930909899
risk_code: 20/21/22-34-42
Signal word: Warning
Symbol(GHS): GHS05,GHS06
hazard_code: T
safety_code: 26-36/37/39
hazard_class: 6.1
packing_group: II
Hazard statements: H302-H312-H314-H318-H331
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P280-P305+P351+P338-P309-P310

Chemistry & industry

Applications · 1 item

Uses2-Isothiocyanoacetate methyl ester can be used as a pharmaceutical synthesis intermediate. It can be prepared by reacting glycine methyl ester hydrochloride with phosgene. It can be used to prepare compound (R)-2-(3(1-(4-fluorophenyl)ethyl)thiourea)acetate methyl ester. This compound can be used as a secretase regulator (including inhibitors, antagonists, etc.) to treat various diseases, including central nervous system disorders such as neurodegenerative diseases such as Alzheimer's disease, and other diseases related to amyloid protein deposition.