基本情報
- 標準SMILES
N=C=O- InChIKey
OWIKHYCFFJSOEH-UHFFFAOYSA-N- 分子式
- CHNO
- 平均分子量
- 43.025 g/mol
- 単同位体質量
- 43.00581365
概要
Isocyanic acid is a colourless, volatile, poisonous inorganic compound with the formula HNCO; the simplest stable chemical compound that contains carbon, hydrogen, nitrogen, and oxygen, the four most commonly-found elements in organic chemistry and biology. It is a hydracid and a one-carbon compound. It is a conjugate acid of a cyanate. It is a tautomer of a cyanic acid.
名称と識別子
- 優先名称
- Isocyanic acid
- IUPAC
- isocyanic acid
- 現地名
- イソシアン酸
- 英語名
- Isocyanic acid
- 分子式
- CHNO
- 分子量
- 43.02
名称と別名
名称をさらに表示
データベース識別子
- CAS
75-13-8- PubChem CID
- 6347
- DTXSID
DTXSID9073884- ChEBI
CHEBI:29202- UNII
- QKG6U31925
- EC Number
- 616-189-3
- Nikkaji
- J9.226F
物性
構造計算による物性
- XLogP
- 1
- 極性表面積
- 40.9 Ų
- 水素結合供与体数
- 1
- 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
- 0
- 複雑度
- 27.8
実験および物理化学的性質
物理化学的性質
- 融点
- -86 °C · -86 °C
- 沸点
- 41.91 °C · 41.91°C (rough estimate)
- 比重(密度)
- 1.04 · 1.04±0.1 g/cm3(Predicted)
- 屈折率
- 1.43 · 1.4300 (estimate)
- PH
- 3.35 · 3.35(1 mM solution);2.76(10 mM solution);2.23(100 mM solution)
- 比熱容量
- 1.04 J/ · Cp(gas): 1.04 J/(g·K), at 25℃
- Henry's Law Constant
- 2 · 2.0×10-1 mol/(m3Pa) at 25℃, Roberts and Liu (2019)
- InChI
- InChI=1S/CHNO/c2-1-3/h2H
- InChIKey
- OWIKHYCFFJSOEH-UHFFFAOYSA-N
- SMILES
- N=C=O
- EPAの化学物質情報
- Isocyanic acid (75-13-8)
化学的性質
化学性质ウレタン変性アルキド樹脂の変性剤として用いられる。
安全と法規制
GHS分類
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P233, P260, P261, P264, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
安全と保護具
Protective Action Criteria (PAC)
2.0 [ppm]
7.1 [ppm]
15 [ppm]
毒性情報
Treatment
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
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)
Toxicity Summary
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)
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
化学と産業
薬理情報
Metabolism/Metabolites
Cyanide is rapidly alsorbed through oral, inhalation, and dermal routes 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)
応用分野
解説イソシアン酸,HN=C=O(43.02).シアン酸HOCNとの互変異性体.雷酸HONCの構造異性体.シアン酸と同じく,シアヌル酸の熱分解で生成する.気体分子は,H-N0.99 Å,N-C1.21 Å,C-O1.17 Å.∠H-N-C128°,∠N-C-O180°.気体状態またはCCl4,ベンゼン,エーテルなどの溶液中では,おもにイソシアン酸の形をとり,数週間は安定である.水にわずかに溶け,主としてシアン酸形をとるが,不安定で加水分解して炭酸水素アンモニウムになる.イソシアン酸エステルRNCO(Rは炭化水素基)には,シアン酸エステルに比べて,安定なものが多い.金属塩は,金属の種類によってMNCO,MOCNの双方の型のものが得られる.金属錯体でも配位子がO-配位(シアナト錯体),N-配位(イソシアナト錯体)の双方のものが知られている.
用途アルキド樹脂の変性剤
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
補足説明
定義ChEBI: A colourless, volatile, poisonous inorganic compound with the formula HNCO; the simplest stable chemical compound that contains carbon, hydrogen, nitrogen, and oxygen, the four most commonly-found elements in organic chemistry and biology.
関連反応
関連ノート
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