CAS 39687-95-1 Methyl isocyanoacetate (HCID 547815)

名称と識別子

優先名称: Methyl isocyanoacetate
IUPAC: methyl 2-isocyanoacetate
現地名: イソシアノ酢酸メチル
英語名: Methyl isocyanoacetate
分子式: C4H5NO2
分子量: 99.09

名称と別名

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 esterMFCD00000006methylisocyanoacetate

名称をさらに表示

2-オキソ-2-メトキシエチルイソシアニド2-イソシアノ酢酸メチル(2-オキソ-2-メトキシエチル)イソシアニドイソシアノ酢酸メチルメチル 2-イソシアノアセタートMethyl isocyanoformateROXA-015Methyl Isocyanoacetate >Methyl Isocyanoacetate,>97%Methyl isocyanoacetate , tech.2-Oxo-2-methoxyethyl isocyanide(2-Oxo-2-methoxyethyl) isocyanide

Isocyano-acetic acid methyl estermethyl-isocyanoacetatemethyl isocyano-acetatemethyl alpha-isocyanoacetateSCHEMBL160120SCHEMBL11419732GEO-03019AKOS015950609

データベース識別子

CAS: 39687-95-1
PubChem CID: 547815
EC Number: 254-593-8
Nikkaji: J236.418B

物性

構造計算による物性

XLogP: -0.5
極性表面積: 30.7 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 7
形式電荷: 0
複雑度: 110

物理化学的性質

沸点: 75 · 75-76 °C10 mm Hg(lit.)
比重(密度): 1.09 g/mL · 1.09 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.417(lit.)
闪点: 193 °F · 193 °F
貯蔵温度: 2 · 2-8°C
溶解性: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
外見: 液体
色: クリアイエロー～ブラウン
水溶解度: 有機溶剤と混和します。水とわずかに混和する。
BRN: 3537963 · 3537963
InChI: 1S/C4H5NO2/c1-5-3-4(6)7-2/h3H2,2H3
InChIKey: CRXFROMHHBMNAB-UHFFFAOYSA-N
SMILES: COC(=O)C[N+]#[C-]
CAS データベース: 39687 · 39687-95-1(CAS DataBase Reference)

化学的性質

化学的特性CLEAR YELLOW TO BROWN LIQUID

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

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

安全データ

F: 8-9-32-13-19
wgk: 3
ridadr: UN 2922 8/PG 2
hs_code: 29291090
risk_code: 20/21/22-34
消防法: 危-4-3-III
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: II
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Skin Corr. 1B
ストレージクラス: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

化学と産業

応用分野 · 2 件

使用Methyl isocyanoacetate is used in the copper-catalyzed, diastereoselective synthesis of oxazolines. It is involved in the direct aldol reaction with carbonyl compounds to prepare corresponding oxazoline by using catechol-copper network catalyst. Further, it is also involved in four-component Ugi condensation reaction. It undergoes asymmetric aldol reaction with fluorinated benzaldehyde using gold(I) as a catalyst.

一般的な説明Methyl isocyanoacetate undergoes direct aldol reaction with carbonyl compounds in the presence of solid-phase catechol-copper network catalyst to yield corresponding oxazolines. It also participates in four-component Ugi condensation reaction.