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グルタロニトリル

Glutaronitrile

HCID 10994
ノート反応
基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
部分構造検索類似構造を探す

基本情報

CAS
544-13-8
標準SMILES
N#CCCCC#N
InChIKey
ZTOMUSMDRMJOTH-UHFFFAOYSA-N
分子式
C5H6N2
平均分子量
94.11 g/mol
単同位体質量
94.0530982

概要

Glutaronitrile is a chemical compound of cyanide.

名称と識別子

優先名称
Glutaronitrile
IUPAC
pentanedinitrile
現地名
グルタロニトリル
英語名
Glutaronitrile
分子式
C5H6N2
分子量
94.11

名称と別名

GlutaronitrilePENTANEDINITRILE544-13-81,3-DicyanopropaneGlutarodinitrileGlutaric acid dinitrile1,3-TrimethylenedinitrilePyrotartaric acid nitrileTrimethylene dicyanideGlutaric dinitrileNSC 3807UNII-01ZI68F3CQ
名称をさらに表示
グルタロニトリルトリメチレンシアニドトリメチレンジシアニド1,3-ジシアノプロパンペンタンジニトリルグルタロニトリル, 99%GlutaronitrleutaronitriLPentanedinitrlieGlutaronitrile>1,3-Dicyanopopane.
EINECS 208-861-601ZI68F3CQBRN 1738385AI3-07024NSC-3807GLUTARONITRILE [MI]4-02-00-01941 (Beilstein Handbook Reference)DTXSID6060266

データベース識別子

CAS
544-13-8
PubChem CID
10994
DTXSID
DTXSID6060266
UNII
01ZI68F3CQ
EC Number
208-861-6
Nikkaji
J54.244J

物性

構造計算による物性

XLogP
-0.7
極性表面積
47.6 Ų
水素結合供与体数
0
水素結合受容体数
2
回転可能結合数
2
重原子数
7
形式電荷
0
複雑度
104

実験および物理化学的性質

SpringerMaterials PropertiesSchoenflies notation
LogP-0.72

物理化学的性質

融点
29 °C · −29 °C(lit.)
沸点
285 · 285-287 °C(lit.)
比重(密度)
0.995 g/mL · 0.995 g/mL at 25 °C(lit.)
屈折率
20 · n20/D 1.434(lit.)
闪点
230 °F · >230 °F
貯蔵温度
30 °C · Store below +30°C.
溶解性
2 O: · H2O: 可溶
外見
clear liquid
色
Colorless to Light yellow
水溶解度
溶ける
Merck
14 · 14,4474
BRN
1738385 · 1738385
Henry's Law Constant
7.8 · 7.8×102 mol/(m3Pa) at 25℃, Plyasunov et al. (2006)
InChI
1S/C5H6N2/c6-4-2-1-3-5-7/h1-3H2
InChIKey
ZTOMUSMDRMJOTH-UHFFFAOYSA-N

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 · 4 件

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P317, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 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 InformationPentanedinitrile: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (100%)

毒性情報

Treatment · 1 件

Antidotes to cyanide poisoning include hydroxocobalamin and sodium nitrite, which release the cyanide from the cytochrome system, and rhodanase, which is an enzyme occurring naturally in mammals that combines serum cyanide with thiosulfate, producing comparatively harmless thiocyanate. Oxygen therapy can also be administered. (L97)

Health Effects · 1 件

Exposure to high levels of cyanide for a short time harms the brain and heart and can even cause coma, seizures, apnea, cardiac arrest and death. Chronic inhalation of cyanide causes breathing difficulties, chest pain, vomiting, blood changes, headaches, and enlargement of the thyroid gland. Skin contact with cyanide salts can irritate and produce sores. (L96, L97)

Exposure RoutesOral (L96) ; inhalation (L96) ; dermal (L96)
Toxicity Summary · 1 件

Organic nitriles decompose into cyanide ions both in vivo and in vitro. Consequently the primary mechanism of toxicity for organic nitriles is their production of toxic cyanide ions or hydrogen cyanide. Cyanide is an inhibitor of cytochrome c oxidase in the fourth complex of the electron transport chain (found in the membrane of the mitochondria of eukaryotic cells). It complexes with the ferric iron atom in this enzyme. The binding of cyanide to this cytochrome prevents transport of electrons from cytochrome c oxidase to oxygen. As a result, the electron transport chain is disrupted and the cell can no longer aerobically produce ATP for energy. Tissues that mainly depend on aerobic respiration, such as the central nervous system and the heart, are particularly affected. Cyanide is also known produce some of its toxic effects by binding to catalase, glutathione peroxidase, methemoglobin, hydroxocobalamin, phosphatase, tyrosinase, ascorbic acid oxidase, xanthine oxidase, succinic dehydrogenase, and Cu/Zn superoxide dismutase. Cyanide binds to the ferric ion of methemoglobin to form inactive cyanmethemoglobin. (L97)

化学と産業

薬理情報

Metabolism/Metabolites · 1 件

Organic nitriles are converted into cyanide ions through the action of cytochrome P450 enzymes in the liver. Cyanide is rapidly absorbed and distributed throughout the body. Cyanide is mainly metabolized into thiocyanate by either rhodanese or 3-mercaptopyruvate sulfur transferase. Cyanide metabolites are excreted in the urine. (L96)

用途と製造

General Manufacturing InformationPentanedinitrile: ACTIVE
応用分野 · 1 件

使用Glutaronitrile can be used as: An electrolyte additive in high energy/power Li-ion batteries. A glutarate ligand source to prepare zinc glutarate (ZnGA) by reacting with zinc perchlorate hexahydrate. A reactant to synthesize pentanedithioamide by reacting with Lawesson′s reagent in the presence of boron trifluoride etherate (BF3.OEt2).

上流・下流製品情報

上流原料

1,2-ジブロモプロパン

下流製品

グルタル酸 ジエチルグルタル酸1,5-ジアミノペンタン5-(4-Methoxyphenyl)-5-oxovaleronitrile

サプライヤー66 社

関連反応

2 件
反応記録を作成
HRID 538088 の反応式
HRID 538088反応物としてuspto-grants-2014_10
HRID 1910464 の反応式
HRID 1910464反応物としてuspto-grants-2013_12

化合物ノート

読み込み中…

このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
SMILES
N#CCCCC#N
CAS データベース
544 · 544-13-8(CAS DataBase Reference)
NISTの化学物質情報
Glutaronitrile(544-13-8)
EPAの化学物質情報
Pentanedinitrile (544-13-8)

化学的性質

化学的特性Clear colorless to yellow liquid

Signs and SymptomsCyanide poisoning is identified by rapid, deep breathing and shortness of breath, general weakness, giddiness, headaches, vertigo, confusion, convulsions/seizures and eventually loss of consciousness. (L96, L97)
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

安全データ

F
3-10
wgk
3
tsca
TSCA listed
rtecs
YI3500000
ridadr
UN 2810 6.1/PG 3
hs_code
29269090
risk_code
20/21/22-36/38
消防法
危-4-3-III
hazard_code
Xn
safety_code
36/37-36/37/39-26
hazard_class
6.1
packing_group
III
毒劇物取締法
劇物
Hazard Classifications
Acute Tox. 3 Oral
ストレージクラス
6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
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