クロロ(メチルチオ)メタノン

S-methyl chlorothioformate

HCID 17772

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 18369-83-0
標準SMILES: CSC(=O)Cl
InChIKey: YPSUCTSXOROPBS-UHFFFAOYSA-N
分子式: C2H3ClOS
平均分子量: 110.56 g/mol
単同位体質量: 109.9593136

名称と識別子

優先名称: S-methyl chlorothioformate
IUPAC: S-methyl chloromethanethioate
現地名: クロロ(メチルチオ)メタノン
英語名: METHYL CHLOROTHIOLFORMATE
分子式: C2H3ClOS
分子量: 110.56

名称と別名

S-Methyl chlorothioformateMethyl chlorothioformateRefChem:884257242-244-2Methyl chlorothiolformate18369-83-0S-methyl chloromethanethioatemethylchlorothiolformateMethyl thiochloroformateCarbonochloridothioic acid, S-methyl esterMethyl thiolchloroformateS-Methyl chlorothiolformate

名称をさらに表示

(メチルチオ)ぎ酸クロリドクロロ(メチルチオ)メタノンクロロチオぎ酸S-メチル1-(メチルチオ)ぎ酸クロリドクロロ(メチルスルファニル)メタノンmethylchlorothioformatemethylthiochloroformatemethylthiolchloroformates-methylchlorothioformates-methylchlorothiolformate

S-METHYL CARBONOCHLORIDOTHIOATEThioformic acid, chloro-, methyl esterFORMIC ACID, CHLOROTHIO-, S-METHYL ESTERMETHYLSULFANYLFORMYL CHLORIDEEINECS 242-244-2BRN 0878190chloro(methylsulfanyl)methanoneS-methyl chlorothiocarbonate

データベース識別子

CAS: 18369-83-0、2812-72-8
PubChem CID: 17772
DTXSID: DTXSID40939744
EC Number: 242-244-2
Nikkaji: J49.560C

物性

構造計算による物性

XLogP: 1.7
極性表面積: 42.4 Å²
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: 1
重原子数: 5
形式電荷: 0
複雑度: 44

物理化学的性質

沸点: 110 °C · 110 °C(lit.)
比重(密度): 1.288 g/mL · 1.288 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.49(lit.)
闪点: 88 °F · 88 °F
貯蔵温度: 2 · 2-8°C
InChI: 1S/C2H3ClOS/c1-5-2(3)4/h1H3
InChIKey: YPSUCTSXOROPBS-UHFFFAOYSA-N
SMILES: CSC(Cl)=O

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Acute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Corr. 1B (100%)；Acute Tox. 4 (100%)

安全データ

wgk: 3
rtecs: LQ7000000
ridadr: UN 2920 8/PG 2
risk_code: 10-20/21/22-34-52/53
hazard_code: C
safety_code: 16-26-27-36/37/39-45-61
hazard_class: 8
packing_group: II
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralAquatic Chronic 1Eye Dam. 1Flam. Liq. 3Skin Corr. 1BSkin Sens. 1STOT SE 2 Inhalation
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野 · 1 件

使用Methyl Chlorothioformate is a chemical reagent used in the synthesis of Mitomycin C (M371900)-tethered phosphorothiaoate oligodeoxynucleotides. for use as an anti-tumor antibiotic. Also used in the preparation of Brassinin (B676950) derivatives, a plant metabolite of great significance due to its dual role both as an effective phytoalexin and as an early biosynthetic precursor of the majority of the phytoalexins.