HCID547815

Methyl isocyanoacetate

methyl 2-isocyanoacetate

C4H5NO299.09 g/molCAS 39687-95-1

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IDENTITY

结构与身份

标准SMILES: [C-]#[N+]CC(=O)OC
InChIKey: CRXFROMHHBMNAB-UHFFFAOYSA-N
分子式: C4H5NO2
平均分子量: 99.09 g/mol
单同位素质量: 99.0320284

COMPUTED

结构计算性质

已同步

XLogP: -0.5
极性表面积: 30.7 Å²
氢键供体: 0
氢键受体: 3
可旋转键: 2
重原子: 7
形式电荷: 0
复杂度: 110

GHS

GHS分类

来源：PubChem

GHS Classification

Danger

H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (95.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H331 (13%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H332 (87%): 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 46 reports by companies from 5 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.

HAZARDS

危害信息

来源：PubChem

Hazard Classes and Categories

Acute Tox. 4 (95.7%)；Acute Tox. 4 (95.7%)；Skin Corr. 1B (100%)；Acute Tox. 3 (13%)；Acute Tox. 4 (87%)

ALIASES

名称与别名

共 28 条

Methyl isocyanoacetate39687-95-1Acetic acid, isocyano-, methyl esterRefChem:157906254-593-8CRXFROMHHBMNAB-UHFFFAOYSA-NEINECS 254-593-8InChI=1/C4H5NO2/c1-5-3-4(6)7-2/h3H2,2HMethyl 2-isocyanoacetateIsocyanoacetic acid methyl esterMFCD00000006methylisocyanoacetateIsocyano-acetic acid methyl estermethyl-isocyanoacetatemethyl isocyano-acetatemethyl alpha-isocyanoacetateSCHEMBL160120SCHEMBL11419732GEO-03019AKOS015950609

REACTIONS