Carbonocyanidic acid, methyl ester (HCID 28660)

名称と識別子

優先名称: Carbonocyanidic acid, methyl ester
IUPAC: methyl cyanoformate
現地名: カルボノシアニド酸メチル
英語名: Methyl cyanoformate
分子式: C3H3NO2
分子量: 85.06

名称と別名

Methyl cyanoformate17640-15-2Carbonocyanidic acid, methyl esterCyanoformate methyl esterCyklon A [Czech]Cyklon AFORMIC ACID, CYANO-, METHYL ESTEREINECS 241-626-6BRN 1742994Methylester kyseliny kyanmravenci [Czech]Methylester kyseliny kyanmravenciDTXSID1066235

名称をさらに表示

シアノぎ酸メチル2-オキソ-2-メトキシアセトニトリルカルボノシアニド酸メチルメチルシアノホルメイトcyklonaCH3OC(O)CNMethylcyanomethanoatecyanoformatemethylesterCyanoformic acid methylMethyl cyanoforMate 99%

3-02-00-01587 (Beilstein Handbook Reference)RefChem:574555DTXCID0035615241-626-6methyl carbonocyanidate7S9M7F9JLTmethane, [(cyanocarbonyl)oxy]-2-methoxy-2-oxoacetonitrile

データベース識別子

CAS: 17640-15-2
PubChem CID: 28660
DTXSID: DTXSID1066235
UNII: 7S9M7F9JLT
EC Number: 241-626-6
Nikkaji: J47.920I

物性

構造計算による物性

XLogP: 0.3
極性表面積: 50.1 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: 1
重原子数: 6
形式電荷: 0
複雑度: 98.6

実験および物理化学的性質

SpringerMaterials PropertiesSchoenflies notation

物理化学的性質

融点: 185 · 185-186 °C
沸点: 100 · 100-101 °C (lit.)
比重(密度): 1.072 g/mL · 1.072 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.374(lit.)
闪点: 79 °F · 79 °F
外見: liquid
BRN: 1742994 · 1742994
InChI: 1S/C3H3NO2/c1-6-3(5)2-4/h1H3
InChIKey: OBWFJXLKRAFEDI-UHFFFAOYSA-N
SMILES: COC(=O)C#N
EPAの化学物質情報: Carbonocyanidic acid, methyl ester (17640-15-2)

化学的性質

化学的特性Colorless liquid; ethereal odor. Decomposedby alkalies and water. Soluble in alcohol, benzene,ether.

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationCarbonocyanidic acid, methyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

安全データ

F: 10-19-21
wgk: 3
tsca: TSCA listed
rtecs: LQ7525000
ridadr: UN 3275 6.1/PG 2
risk_code: 10-26/27/28-36/38-36/37/38
hazard_code: T+
safety_code: 26-28-36/37-45
hazard_class: 3.2
packing_group: III
Hazard Classifications: Acute Tox. 1 InhalationAcute Tox. 2 DermalAcute Tox. 2 OralEye Irrit. 2Flam. Liq. 3Skin Irrit. 2
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

General Manufacturing InformationCarbonocyanidic acid, methyl ester: INACTIVE

応用分野 · 2 件

説明Methyl cyanoformate is the organic compound with the formula CH3OC(O)CN. It is used as a reagent in organic synthesis as a source of the methoxy carbonyl group , in which context it is also known as Mander's reagent. It was also the active ingredient in the pesticide product Zyklon A.

使用Organic synthesis.

調製方法 · 1 件

純化方法Purify the ester by fractionation through a 45cm glass helices packed column or a 30cm spinning band column. [Sheppard J Org Chem 27 3756 1962.] It has been distilled through a short Vigreux column (p 11), and further purified by recrystallisation from Et2O at -40o as white crystals which melt at room temperature. NMR: 4.0 ( C3), and IR: 2250 (CN) and 1750 (CO) cm-1 . [Childes & Weber JOrg Chem 41 3486 1976, Beilstein 2 III 1587.]