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イソチオシアン酸2-クロロ-4-フルオロフェニル

Thiocyanate

HCID 9322
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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
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基本情報

CAS
302-04-5
標準SMILES
N#C[S-]
InChIKey
ZMZDMBWJUHKJPS-UHFFFAOYSA-M
分子式
CNS-
平均分子量
58.08 g/mol
単同位体質量
57.97569358

概要

Thiocyanate is a pseudohalide anion obtained by deprotonation of the thiol group of thiocyanic acid. It has a role as a human metabolite. It is a sulfur molecular entity and a pseudohalide anion. It is a conjugate base of an isothiocyanic acid and a thiocyanic acid.

名称と識別子

優先名称
Thiocyanate
IUPAC
thiocyanate
現地名
イソチオシアン酸2-クロロ-4-フルオロフェニル
英語名
2-CHLORO-4-FLUOROPHENYL ISOTHIOCYANATE
分子式
C7H3ClFNS
分子量
187.62

名称と別名

thiocyanateThiocyanate ionRhodanide302-04-5Thiocyanate ion (1-)cyanosulfanideO748SU14OMDTXSID8047763CHEBI:18022RefChem:189472DTXCID8027745Thiozyanat
名称をさらに表示
イソチオシアン酸2-クロロ-4-フルオロフェニル2-CHLORO-4-FLUOROPHENYL ISOTHIOCYANATE
Thiocyanate anion71048-69-6nitridothiocarbonate(IV)nitridothiocarbonate(1-)NCS-nitridosulfidocarbonate(1-)SCN(-)N#C-S(-)

データベース識別子

CAS
302-04-5、71048-69-6
PubChem CID
9322
DTXSID
DTXSID8047763
ChEBI
CHEBI:18022
UNII
O748SU14OM
EC Number
671-005-9
Nikkaji
J215.799C、J330.947I

物性

構造計算による物性補完中

XLogP
0.6
極性表面積
24.8 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
0
重原子数
3
形式電荷
-1
複雑度
31.3

実験および物理化学的性質

Endocrine DisruptorsPotential endocrine disrupting compound
Physical DescriptionSolid

物理化学的性質

融点
37 · 37-39°C
EPAの化学物質情報
Isothiocyanate (71048-69-6)

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

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

毒性情報

Treatment · 1 件

In cases of thiocyanate exposure, get fresh air and medical attention. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. If swallowed, do not induce vomiting but give large quantities of water. Immediately flush skin with plenty of water for at least 15 minutes in case of exposure to skin or the eyes. (L217)

Health Effects · 1 件

Thiocyanates are known to affect the thyroid glands, reducing the ability of the gland to produce hormones that are necessary for the normal function of the body. Exposure to high levels of cyanide for a short time harms the brain and heart and can even cause coma and death. (L191)

Exposure RoutesOral (L191); inhalation (L191) ; dermal (L191)
Toxicity Summary · 1 件

Thiocyanate (sulphocyanate or SCN) is believed to be a goitrogenic compound. It is a competitive inhibitor of the human thyroid sodium/iodide symporter NIS. Thus, the adverse effects of thiocyanate overload are especially noticeable when iodine availability is low. Intake of goitrogenic substances causes an adaptive increase in T3‰ЫЄs binding to brain nuclear receptors and in the activity of type II 5'-deiodinase, which generates T3 from T4. This altered function and availability of T3 is detrimental to the developing brain. Thiocyanate is also known to modulate activity of mammalian peroxidases. For instance, eosinophil peroxidase has been implicated in promoting oxidative tissue damage in a variety of inflammatory conditions, including asthma. Thiocyanate also acts as inhibitor to carbonic anhydrase, which catalyzes the rapid conversion of carbon dioxide to bicarbonate and protons. (A139, A143, A149) 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

Thiocyanates can appear in the body after metabolization of cyanides by rhodanese. When thiocyanates enter the body, they normally breaks down in aqueous solution to yield sulfate ions. However, thiocyanates are also found in the thyroid fluids. Immediately following exposure to thiocyanate containing solutions, the cystic fibrosis conductance regulator Cl‰ЫТ channel exhibits high unitary SCN‰ЫТ conductance and anomalous mole fraction behaviour. Thiocyanates is normally excreted in urine. (A140, A142, A143, A144) 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)

MeSH Pharmacological ClassificationChemicals and substances that impart color including soluble dyes and insoluble pigments. They are used in INKS; PAINTS; and as INDICATORS AND REAGENTS.
Cellular LocationsCytoplasm
Metabolite PathwaysBeta-mercaptolactate-cysteine disulfiduria

用途と製造

Uses · 1 件

Exposure occurs from breathing air and drinking water, touching soil or water containing thiocyanate, or eating foods that contain thiocyanate. Thiocyanates are present in water primarily because of discharges from coal processing, extraction of gold and silver, and mining industries. Thiocyanate is the major product formed from cyanide that passes into the body as the body attempts to rid itself of cyanide, thus exposure to cyanide also results in exposure to thiocyanate. (L191)

関連反応

273 件
反応記録を作成
HRID 88530 の反応式
HRID 88530反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 90909 の反応式
HRID 90909反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 91119 の反応式
HRID 91119反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 93612 の反応式
HRID 93612反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 96250 の反応式
HRID 96250反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 97539 の反応式
HRID 97539反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 100773 の反応式
HRID 100773反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 102896 の反応式
HRID 102896反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
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化合物ノート

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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
その他の操作
ノートを作成反応を作成見積依頼を出す
Signs and SymptomsSymptoms of thiocyanate exposure include rapid, deep breathing and shortness of breath, followed by convulsions (seizures) and loss of consciousness. (L191)
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Toxicity DataGuanidine Thiocyanate: LD50: 375 mg/kg (Oral, Rat), LD50: 2000 mg/kg (Dermal, Rabbit) (L218) Potassium Thiocyanate: LD50: 854 mg/kg (Oral, Rat) (L219) Ammonium Thiocyanate: LD50: 750 mg/kg (Oral, Rat), LD50: 500 mg/kg (Oral, Mouse) (L220)

安全データ

危険有害性情報
コード 危険有害性情報 危険有害性クラス 区分 注意喚起語 シンボル P コード H302