基本情報
- 標準SMILES
O=P(Cl)(Cl)Oc1ccccc1- InChIKey
TXFOLHZMICYNRM-UHFFFAOYSA-N- 分子式
- C6H5Cl2O2P
- 平均分子量
- 210.98 g/mol
- 単同位体質量
- 209.94042139
概要
Monophenyl dichlorophosphate appears as a liquid. May severely irritate skin, eyes and mucous membranes.
名称と識別子
- 優先名称
- Phosphorodichloridic acid, phenyl ester
- IUPAC
- dichlorophosphoryloxybenzene
- 現地名
- ジクロロりん酸フェニル
- 英語名
- Phenyl dichlorophosphate
- 分子式
- C6H5Cl2O2P
- 分子量
- 210.98
名称と別名
PHENYL DICHLOROPHOSPHATE770-12-7Phenyl phosphorodichloridatePhosphorodichloridic acid, phenyl esterDichlorophenoxyphosphine oxidePhenylphosphoric dichloridePhenoxydichlorophosphine oxidePhenyl phosphorodichlorodatePhenoxyphosphoryl dichloridePhosphoroyl dichloride phenyl esterPCDPAE85WW9S5Z
名称をさらに表示
ジクロロりん酸フェニルフェニル=ジクロロホスフィナートジクロリドりん酸フェニルジクロロフェノキシホスフィンオキシドジクロロホスフィン酸フェニルフェノキシホスホン酸ジクロリドホスホロジクロリド酸フェニルエステルホスホロジクロリド酸フェニルフェノキシジクロロホスフィンオキシドフェニルリン酸 ジクロリドフェニルホスホロジクロリデ-トフェニルホスホロジクロリダートフェニル ジクロロホスファートフェニルホスホロジクロリダート, 98%フェニルジクロロホスフェートO-phenyl phosphorodichloridateMPCPorophosphatePhenyl dichlorophospPicaridin Impurity 7Phenyl dichlorophosphatDichlorophenylphosphate
Phosphorodichloridic acid phenyl esterDichlorophenoxyphosphineNSC-44412DTXSID6044987RefChem:861583DTXCID4024987212-220-6dichlorophosphoryloxybenzene
データベース識別子
- CAS
770-12-7- PubChem CID
- 13038
- DTXSID
DTXSID6044987- UNII
- AE85WW9S5Z
- EC Number
- 212-220-6
- Nikkaji
- J32.905C
物性
構造計算による物性
- XLogP
- 2.8
- 極性表面積
- 26.3 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
- 11
- 形式電荷
- 0
- 複雑度
- 162
実験および物理化学的性質
Chemical ClassesOther Classes -> Organophosphates, Other
SpringerMaterials PropertiesBoiling point
Physical Description
Monophenyl dichlorophosphate appears as a liquid. May severely irritate skin, eyes and mucous membranes.
Liquid; [Merck Index] Colorless liquid; [Alfa Aesar MSDS]
物理化学的性質
- 融点
- -1 °C · -1 °C
- 沸点
- 241 · 241-243 °C (lit.)
- 比重(密度)
- 1.412 g/mL · 1.412 g/mL at 25 °C (lit.)
- 蒸気圧
- 2.33 Pa · 2.33Pa at 25℃
- 屈折率
- 20 · n20/D 1.523(lit.)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- soluble in Chloroform
- 外見
- 液体
- 色
- 無色透明～ごくわずかに褐色
- 水溶解度
- 分解する
- Merck
- 14 · 14,7282
- BRN
- 511863 · 511863
- 安定性
- Moisture Sensitive
- InChI
- 1S/C6H5Cl2O2P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H
- InChIKey
- TXFOLHZMICYNRM-UHFFFAOYSA-N
- SMILES
- ClP(Cl)(=O)Oc1ccccc1
- CAS データベース
- 770 · 770-12-7(CAS DataBase Reference)
- NISTの化学物質情報
- Phosphorodichloridic acid, phenyl ester(770-12-7)
- EPAの化学物質情報
- Phosphorodichloridic acid, phenyl ester (770-12-7)
化学的性質
化学的特性clear colourless to very slightly brown liquid
安全と法規制
GHS分類
GHS Classification
Danger
H302 (15.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P264+P265, P270, P273, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 85 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Phosphorodichloridic acid, phenyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phosphorodichloridic acid, phenyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 27-10-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/20440
Phenyl dichlorophosphate: Does not have an individual approval but may be used under an appropriate group standard
DOT LabelCorrosive
Fire HazardsExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Health HazardsExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Hazards Summary
May cause severe skin, eye, and mucous membrane irritation; [CAMEO] Reacts violently with water; Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Toxic by ingestion; Highly toxic by skin absorption; Dermal LD50 (guinea pig) = 14-400 mg/kg; [Alfa Aesar MSDS] See Dimethyl phosphorochloridothioate, Diethylthiophosphoryl chloride, and Diethyl chlorophosphate.
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity Profile
An hologenated organophosphate. Organophosphates are susceptible to formation of highly toxic and flammable phosphine gas in the presence of strong reducing agents such as hydrides. Partial oxidation by oxidizing agents may result in the release of toxic phosphorus oxides.
Air and Water ReactionsAbout the same density as water and moderately soluble in water.
Hazard Classes and CategoriesAcute Tox. 4 (15.3%)
安全と保護具
Fire FightingExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
First AidExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Nonfire Spill ResponseExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Isolation and EvacuationExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Personal Protective Equipment (PPE)Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
毒性情報
Adverse EffectsDermatotoxin - Skin burns.
安全データ
- F
- 10
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- TD4393000
- ridadr
- UN 3265 8/PG 2
- hs_code
- 29209085
- risk_code
- 34-37
- 化審法
- (3)-4457
- 消防法
- 危-4-3-III
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- packing_group
- II
- Hazard Classifications
- Skin Corr. 1B
- ストレージクラス
- 8A - Combustible corrosive hazardous materials
化学と産業
用途と製造
UsesUsed in studies of decarbamylation of carbamylated acetylcholinesterase. [ChemIDplus] Used in organic syntheses; [Merck Index]
U.S. Production2023: <50,000 lb
General Manufacturing InformationPhosphorodichloridic acid, phenyl ester: ACTIVE
応用分野
使用In organic synthesis for preparation of lactams, phosphate diesters and for oxidation reactions.
一般的な説明A liquid. May severely irritate skin, eyes and mucous membranes.
調製方法
製造方法The preparation of Phenyl dichlorophosphate is as follows:160 g (1 mol) of phosphorus oxychloride and 1 g of titanium tetrachloride were respectively added to a four-necked flask to carry out the reaction, and the temperature was raised to 70-80° C., and phenol (94 g, 1 mol) was slowly added dropwise. The phenol addition time was about 2- 3 hours,After completion of the dropwise addition, the reaction is maintained at 80-90° C. for 3-5 hours. After no hydrogen chloride is evolved, the reaction is completed. After the reaction, the phosphorus oxychloride is distilled under reduced pressure, the vacuum degree is 30-100 KPa, and the distillation temperature is 30-100° C. Distillation under reduced pressure to obtain the intermediate of the mixture, a mono-substituted and di-substituted mixture of phosphorus oxychloride, the ratio of the mixture is 5:5, gas phase analysis to obtain the intermediate of the mixture, the yield of the intermediate is 95%, phosphorus oxychloride The recovery rate is 95% (calculated as phosphorus oxychloride).
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