基本情報
- 標準SMILES
CCOP(=S)(S)OCC- InChIKey
IRDLUHRVLVEUHA-UHFFFAOYSA-N- 分子式
- C4H11O2PS2
- 平均分子量
- 186.2 g/mol
- 単同位体質量
- 185.99380893
名称と識別子
- 優先名称
- O,O-Diethyl dithiophosphate
- IUPAC
- diethoxy-sulfanyl-sulfanylidene-lambda5-phosphane
- 現地名
- ジチオりん酸 O,O-ジエチル
- 英語名
- Diethylphosphorodithioate
- 分子式
- C4H11O2PS2
- 分子量
- 186.23
名称と別名
298-06-6O,O-Diethyl dithiophosphateO,O-DIETHYL PHOSPHORODITHIOATEO,O-Diethyl thiolothionophosphatePhosphorodithioic acid, O,O-diethyl esterO,O-Diethyl-S-hydrogen phosphorodithioateKyselina O,O-diethyldithiofosforecnaPhosphordithioic acid, O,O-diethyl ester02C5XR639PNSC-171184RefChem:855033206-055-9
名称をさらに表示
ジチオりん酸 O,O-ジエチルジエチルジチオホスファートジエトキシメルカプトホスフィンスルフィドジチオりん酸ジエチルホスホロジチオ酸O,O-ジエチルジチオりん酸O,O-ジエチルジチオりん酸水素O,O-ジエチルジエトキシジチオホスフィン酸ジエチルジチオりん酸Ｏ，Ｏジエチル＝水素＝ジチオホスファトジチオりん酸 O,O'-ジエチルジチオりん酸O,O'-ジエチルO,O′-ジエチル ジチオホスファートO,O-ジエチル=水素=ホスホロジチオアートO,O-ジエチル スルファニルホスホノチオアートジエトキシ(メルカプト)ホスフィンスルフィドメルカプトジエトキシホスフィンスルフィドO,O-Diethyl dithiophosphoric acidDiethyl phosphorodithioic acidEP-1Diethyldithiophosphoric acidDITHIOPHOSPHORIC ACID O,O-DIETHYL ESTERDEPTA
Diethyl dithiophosphatediethylphosphorodithioateO,O'-Diethyl dithiophosphateO,O-Diethyl hydrogen phosphorodithioateDiethyl phosphorodithioateO,O-DiethyldithiophosphateDi-O-ethyl dithiophosphateO,O'-Diethyl hydrogen dithiophosphate
データベース識別子
- CAS
298-06-6、52857-42-8- PubChem CID
- 9274
- DTXSID
DTXSID6027133- ChEMBL
CHEMBL1886492- ChEBI
CHEBI:189749- UNII
- 02C5XR639P
- EC Number
- 206-055-9
- Nikkaji
- J2.033H
物性
構造計算による物性
- XLogP
- 2.4
- 極性表面積
- 51.6 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 4
- 回転可能結合数
- 4
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 107
実験および物理化学的性質
Vapor Pressure0.05 [mmHg]
Physical DescriptionClear almost colorless liquid; [MSDSonline]
Collision Cross Section134.4 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID1058688]；135.0 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID6027133]
物理化学的性質
- 融点
- 0 °C · <0°C
- 沸点
- 60 °C1 · 60 °C1 mm Hg(lit.)
- 比重(密度)
- 1.11 g/mL · 1.11 g/mL at 25 °C(lit.)
- 蒸気圧
- 60 Pa · 60Pa at 57℃
- 屈折率
- 20 · n20/D 1.512(lit.)
- 闪点
- 181 °F · 181 °F
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- 330 g/リットル · 330g/リットル
- 酸解離定数(Pka)
- -0.1 · -0.10±0.34(Predicted)
- 外見
- Oil
- 色
- Pale Gray to Very Dark Brown
- PH
- 0.8 · 0.8 (100g/l, H2O, 20℃)
- 由来生物
- rabbit
- 水溶解度
- 330 g/L · 330g/L at 25℃
- BRN
- 507407 · 507407
- 安定性
- Hygroscopic
- InChI
- 1S/C4H11O2PS2/c1-3-5-7(8,9)6-4-2/h3-4H2,1-2H3,(H,8,9)
- InChIKey
- IRDLUHRVLVEUHA-UHFFFAOYSA-N
- SMILES
- CCOP(S)(=S)OCC
- CAS データベース
- 298 · 298-06-6(CAS DataBase Reference)
- NISTの化学物質情報
- Phosphorodithioic acid, o,o'-diethyl ester(298-06-6)
- EPAの化学物質情報
- O,O-Diethyl dithiophosphate (298-06-6)
安全と法規制
GHS分類
GHS Classification
Danger
H301 (25.9%): Toxic if swallowed [Danger Acute toxicity, oral]；H302+H332 (71.4%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]；H302 (73.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (26.5%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H314 (99.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (71.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H330 (26.5%): Fatal if inhaled [Danger Acute toxicity, inhalation]；H332 (72.8%): Harmful if inhaled [Warning Acute toxicity, inhalation]
P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P361+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 147 reports by companies from 6 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
Regulatory Information
Chemical: Phosphorodithioic acid, O,O-diethyl ester
Status: Active Update: 12-11-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/11749
Phosphorodithioic acid, O,O-diethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
A mutagen, severe eye irritant, and mild skin irritant; Causes somnolence and dyspnea in lethal-dose inhalation studies of rats; [RTECS] Evolves acidic gas on contact with water which can evolve explosive hydrogen gas on contact with metal surfaces; A corrosive substance that can cause injury to the skin, eyes, and respiratory tract; Inhalation may cause chemical pneumonitis and pulmonary edema; [Aldrich MSDS]
Hazard Classes and Categories
Acute Tox. 3 (25.9%)；Acute Tox. 4 (73.5%)；Acute Tox. 3 (26.5%)；Skin Corr. 1B (99.3%)；Eye Dam. 1 (71.4%)；Acute Tox. 2 (26.5%)；Acute Tox. 4 (72.8%)
Flammable liquids - Category 4；Acute toxicity (Oral) - Category 4；Acute toxicity (Inhalation: Dusts and mists) - Category 4；Serious eye damage/eye irritation - Category 2A；Specific target organ toxicity - Repeated exposure - Category 2 (testis)；Hazardous to the aquatic environment (Acute) - Category 2；Hazardous to the aquatic environment (Long-term) - Category 2
毒性情報
Adverse EffectsDermatotoxin - Skin burns.；Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors.
TSCA Test Submissions
The mutagenicity of O,O-diethyl phosphorodithioate was evaluated in Salmonella tester strains TA98, TA100, TA1535, TA1537 and TA1538 (Ames Test), both in the presence and absence of Aroclor-induced rat liver S9 metabolic activation. Based on preliminary toxicity determinations, O,O-diethyl phosphorodithioate, diluted in DMSO, was tested at concentrations up to 5000ug/plate using the plate incorporation technique. O,O-diethyl phosphorodithioate did cause a positive response in tester strains TA1535 and TA100 with and without metabolic activation.
Toxicity DataLC50 (rat) = 1,640 mg/m3/4h
EPA Provisional Peer-Reviewed Toxicity Values
Diethylphosphorodithioate
PDF Document
2012
法規制情報
Regulatory Information
Chemical: Phosphorodithioic acid, O,O-diethyl ester
Status: Active Update: 12-11-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/11749
Phosphorodithioic acid, O,O-diethyl ester: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- F
- 10-13-23
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- TD7350000
- ridadr
- UN 3265 8/PG 2
- hs_code
- 29209090
- risk_code
- 23/24/25-34
- 化審法
- (2)-1896
- 消防法
- 危-4-3-III
- hazard_code
- T
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- packing_group
- III
- Hazard Classifications
- Acute Tox. 4 InhalationAcute Tox. 4 OralAquatic Acute 1Eye Dam. 1Skin Corr. 1B
- ストレージクラス
- 8A - Combustible corrosive hazardous materials
- 有毒物質データの
- 298-06-6(Hazardous Substances Data)
化学と産業
用途と製造
UsesUsed in the synthesis of the pesticide Terbufos; [Ullmann]
General Manufacturing InformationPhosphorodithioic acid, O,O-diethyl ester: ACTIVE
応用分野
用途有機合成(農薬、殺虫剤)原料。
用途潤滑油添加剤原料、殺虫?殺菌剤原料、綿の落葉剤?乾燥剤、プラスチックの安定剤原料、鉱物油の安定剤原料、浮遊選鉱剤
上流・下流製品情報
上流原料
下流製品
関連反応
26 件
関連ノート
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