カルボノシアニド酸メチル
Carbonocyanidic acid, methyl ester
データを補完しています。しばらくしてからページを更新すると最新の内容を表示できます
基本情報
- CAS
17640-15-2- 標準SMILES
COC(=O)C#N- InChIKey
OBWFJXLKRAFEDI-UHFFFAOYSA-N- 分子式
- C3H3NO2
- 平均分子量
- 85.06 g/mol
- 単同位体質量
- 85.01637834
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補完中
- XLogP
- 0.3
- 極性表面積
- 50.1 Ų
- 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
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
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
化学と産業
用途と製造
General Manufacturing InformationCarbonocyanidic acid, methyl ester: INACTIVE
応用分野
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
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.]
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