基本情報
- 標準SMILES
O=P(Cl)(Cl)c1ccccc1- InChIKey
IBDMRHDXAQZJAP-UHFFFAOYSA-N- 分子式
- C6H5Cl2OP
- 平均分子量
- 194.98 g/mol
- 単同位体質量
- 193.9455072
名称と識別子
- 優先名称
- Phenylphosphonic dichloride
- IUPAC
- dichlorophosphorylbenzene
- 現地名
- フェニルホスホン酸 ジクロリド
- 英語名
- Phenylphosphonic dichloride
- 分子式
- C6H5Cl2OP
- 分子量
- 194.98
名称と別名
名称をさらに表示
データベース識別子
- CAS
824-72-6- PubChem CID
- 69990
- DTXSID
DTXSID5044732- ChEMBL
CHEMBL3187787- UNII
- J162866K95
- EC Number
- 212-534-3
- Nikkaji
- J24.863K
物性
構造計算による物性
- XLogP
- 3.1
- 極性表面積
- 17.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 1
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 148
実験および物理化学的性質
Physical Description
Benzene phosphorus oxydichloride appears as a colorless reactive liquid. Severely irritates skin, eyes, and mucous membranes.
Colorless to yellow liquid; [Alfa Aesar MSDS]
物理化学的性質
- 融点
- 3 °C · 3 °C(lit.)
- 沸点
- 258 °C · 258 °C(lit.)
- 比重(密度)
- 1.375 g/mL · 1.375 g/mL at 25 °C(lit.)
- 蒸気圧
- 2.36 Pa · 2.36Pa at 25℃
- 屈折率
- 20 · n20/D 1.559(lit.)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- ベンゼン、クロロホルム、ジメチルスルホキシド、四塩化炭素と混和します。
- 外見
- 液体
- 色
- クリアイエロー~ブラウン
- 比重
- 1.394 · 1.394 (25℃)
- 水溶解度
- 反応する
- BRN
- 1072240 · 1072240
- Dielectric constant
- 26 · 26.0
- InChI
- 1S/C6H5Cl2OP/c7-10(8,9)6-4-2-1-3-5-6/h1-5H
- InChIKey
- IBDMRHDXAQZJAP-UHFFFAOYSA-N
- SMILES
- ClP(Cl)(=O)c1ccccc1
- LogP
- 1.089 at · 1.089 at 20℃
- CAS データベース
- 824 · 824-72-6(CAS DataBase Reference)
- NISTの化学物質情報
- Phosphonic dichloride, phenyl-(824-72-6)
- EPAの化学物質情報
- Phosphonic dichloride, P-phenyl- (824-72-6)
化学的性質
化学的特性Colorless to light yellow liqui
化学性质沸点137~138℃/15 mmHg
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 0.4% (1 of 268) of reports.
Danger
H290 (44%): May be corrosive to metals [Warning Corrosive to Metals];H302 (55.2%): Harmful if swallowed [Warning Acute toxicity, oral];H314 (98.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H318 (41%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H335 (48.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P234, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 268 reports by companies from 20 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 268 reports by companies.;There are 19 notifications provided by 267 of 268 reports by companies with hazard statement code(s).;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: Phosphonic dichloride, phenyl-
Status: Active Update: 18-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/23307
Dichlorophenylphosphine oxide: Does not have an individual approval but may be used under an appropriate group standard
Fire Hazards
Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:;Non-combustible, substance itself does not burn but may decompose upon heating to produce corrosive and/or toxic fumes. Some are oxidizers and may ignite combustibles (wood, paper, oil, clothing, etc.). Corrosives in contact with metals may evolve flammable hydrogen gas. Containers may explode when heated. For electric vehicles or equipment, ERG Guide 147 (lithium ion or sodium ion batteries) or ERG Guide 138 (sodium batteries) should also be consulted. (ERG, 2024)
Health Hazards
Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:;TOXIC and/or CORROSIVE; inhalation, ingestion or skin contact with material may cause severe injury or death. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause environmental contamination. (ERG, 2024)
Reactivity Profile
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. Strong halogenating agents force the addition of one or more halogen atoms to the compound with which they are reacting.
安全と保護具
Fire Fighting
Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:;SMALL FIRE: Dry chemical, CO2 or water spray.;LARGE FIRE: Dry chemical, CO2, alcohol-resistant foam or water spray. If it can be done safely, move undamaged containers away from the area around the fire. Dike runoff from fire control for later disposal.;FIRE INVOLVING TANKS, RAIL TANK CARS OR HIGHWAY TANKS: Fight fire from maximum distance or use unmanned master stream devices or monitor nozzles. Do not get water inside containers. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks in direct contact with flames. (ERG, 2024)
First Aid
Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:;Refer to the "General First Aid" section. Specific First Aid: For corrosives, in case of contact, immediately flush skin or eyes with running water for at least 30 minutes. Additional flushing may be required. (ERG, 2024)
Nonfire Spill Response
Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:;ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area. Do not touch damaged containers or spilled material unless wearing appropriate protective clothing. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. DO NOT GET WATER INSIDE CONTAINERS. (ERG, 2024)
Isolation and Evacuation
Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:;IMMEDIATE PRECAUTIONARY MEASURE: Isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids.;SPILL: Increase the immediate precautionary measure distance, in the downwind direction, as necessary.;FIRE: If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024)
Personal Protective Equipment (PPE)
Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:;Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer when there is NO RISK OF FIRE. Structural firefighters' protective clothing provides thermal protection but only limited chemical protection. (ERG, 2024)
毒性情報
法規制情報
Regulatory Information
Chemical: Phosphonic dichloride, phenyl-
Status: Active Update: 18-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/23307
Dichlorophenylphosphine oxide: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3265 8/PG 2
- 毒性
- LD50 orally in Rabbit: 681 mg/kg
- hs_code
- 29310095
- risk_code
- 14-34-37
- 化審法
- (3)-2611
- 消防法
- 危-4-3-III
- hazard_code
- C
- safety_code
- 26-45-8-36/37/39
- hazard_class
- 8
- packing_group
- II
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Corr. 1BSTOT SE 3
- ストレージクラス
- 8A - Combustible corrosive hazardous materials
化学と産業
用途と製造
応用分野
使用Phenylphosphonic dichloride is used in the preparation of 2-phenyl-[1,3,2]dioxaphosphepane-2-oxide. Further, it acts as an effective reagent for the chlorinative dehydration of some heterocycles.
調製方法
合成方法二塩化フェニルホスフィンPhPCl(9 mol)と五酸化リン(3.6 mol)を混合させ,スラリーとする後,塩素ガスをスラリーに通し,130?150℃で反応させる
純化方法Fractionally distil it using a very efficient or a spinning band column. [Lecher et al. J Am Chem Soc 76 1045 1954, NMR: Müller et al. J Am Chem Soc 78 3557 1956, Van Wazer et al. J Am Chem Soc 78 5715 1956, IR: Daasch & Smith Anal Chem 23 853 1951, Beilstein 16 IV 1074.]
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