基本情報
- 標準SMILES
O=P(O)(Oc1ccccc1)Oc1ccccc1- InChIKey
ASMQGLCHMVWBQR-UHFFFAOYSA-N- 分子式
- C12H11O4P
- 平均分子量
- 250.19 g/mol
- 単同位体質量
- 250.03949583
名称と識別子
- 優先名称
- Phosphoric acid, diphenyl ester
- IUPAC
- diphenyl hydrogen phosphate
- 現地名
- りん酸ジフェニル
- 英語名
- Diphenyl phosphate
- 分子式
- C12H11O4P
- 分子量
- 250.19
名称と別名
名称をさらに表示
データベース識別子
- CAS
53396-64-8、838-85-7- PubChem CID
- 13282
- DTXSID
DTXSID1048207- ChEMBL
CHEMBL3186576- ChEBI
CHEBI:166468- UNII
- PR9H42V2X6
- EC Number
- 212-657-2
- Nikkaji
- J32.756E
物性
構造計算による物性
- XLogP
- 1.4
- 極性表面積
- 55.8 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
- 17
- 形式電荷
- 0
- 複雑度
- 246
実験および物理化学的性質
Collision Cross Section
153.6 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID1048207];156.5 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID1048207]
164.38 Ų [M+Na]+;152.82 Ų [M-H]-;157.41 Ų [M+H]+
物理化学的性質
- 融点
- 62 · 62-66 °C (lit.)
- 沸点
- 280 °C · 280°C
- 比重(密度)
- 0 · 0,76 g/cm3
- 屈折率
- 1.625 · 1.6250
- 闪点
- 4 °C · 4°C
- 貯蔵温度
- Inert atmosphere,Room Temperature
- 溶解性
- クロロホルム(微量)、メタノール(微量)
- 外見
- 結晶性粉末
- 酸解離定数(Pka)
- 1.12 · 1.12±0.50(Predicted)
- 色
- 白い
- 水溶解度
- ベンゼンに可溶。水に不溶。
- BRN
- 1379164 · 1379164
- InChI
- 1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14)
- InChIKey
- ASMQGLCHMVWBQR-UHFFFAOYSA-N
- SMILES
- OP(=O)(Oc1ccccc1)Oc2ccccc2
- CAS データベース
- 838 · 838-85-7(CAS DataBase Reference)
- EPAの化学物質情報
- Diphenyl phosphate (838-85-7)
化学的性質
化学的特性white crystalline powder
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 42.2% (27 of 64) of reports.
Danger
H314 (54.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H318 (28.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 64 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 27 of 64 reports by companies.;There are 5 notifications provided by 37 of 64 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: Phosphoric acid, diphenyl ester
Hazard Traits - Neurotoxicity; Reproductive Toxicity;Authoritative List - CECBP - Priority Chemicals;Report - if used as a fragrance or flavor ingredient
Phosphoric acid, diphenyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phosphoric acid, diphenyl 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)
Phosphoric acid, diphenyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
法規制情報
Regulatory Information
Chemical: Phosphoric acid, diphenyl ester
Hazard Traits - Neurotoxicity; Reproductive Toxicity;Authoritative List - CECBP - Priority Chemicals;Report - if used as a fragrance or flavor ingredient
Phosphoric acid, diphenyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phosphoric acid, diphenyl 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)
Phosphoric acid, diphenyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- TC5470000
- hs_code
- 29190090
- risk_code
- 36/37/38
- safety_code
- 22-24/25
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
General Manufacturing Information
Paint and Coating Manufacturing
Phosphoric acid, diphenyl ester: ACTIVE
調製方法
純化方法Crystallise it from CHCl3/pet ether. [Cherbuliez in Organo Phosphorus Compounds (Kosolapoff & Maier eds) Wiley Vol 6 pp 211-577 1973, Beilstein 6 IV 714.]
上流・下流製品情報
下流製品
サプライヤー50 社
補足説明
定義ChEBI: Diphenyl phosphate is an aryl phosphate and metabolite of the flame retardant Triphenyl Phosphate and also a metabolite of 2-Ethylhexyl diphenyl phosphate.
関連反応
関連ノート
読み込み中…