基本情報
- 標準SMILES
Cc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1- InChIKey
VFHVQBAGLAREND-UHFFFAOYSA-N- 分子式
- C22H21O2P
- 平均分子量
- 348.4 g/mol
- 単同位体質量
- 348.12791654
名称と識別子
- 優先名称
- 2,4,6-Trimethylbenzoyl diphenylphosphine oxide
- IUPAC
- diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone
- 現地名
- ジフェニル(2,4,6-トリメチルベンゾイル)ホスフィンオキシド
- 英語名
- Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide
- 分子式
- C22H21O2P
- 分子量
- 348.37
名称と別名
名称をさらに表示
データベース識別子
- CAS
75980-60-8- PubChem CID
- 166480
- DTXSID
DTXSID4052502- ChEMBL
CHEMBL3561198- UNII
- B9EIM2D97X
- EC Number
- 278-355-8
- Nikkaji
- J240.339K
物性
構造計算による物性
- XLogP
- 5
- 極性表面積
- 34.1 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
- 4
- 重原子数
- 25
- 形式電荷
- 0
- 複雑度
- 468
実験および物理化学的性質
Physical Description
Large Crystals; Liquid; Liquid; CBI; Dry Powder
Solid (yellow powder)
物理化学的性質
- 融点
- 88 · 88-92 °C(lit.)
- 沸点
- 519.6 · 519.6±60.0 °C(Predicted)
- 比重(密度)
- 1.12 g/mL · 1.12 g/mL at 25 °C(lit.)
- 蒸気圧
- 0 Pa · 0Pa at 25℃
- 屈折率
- 20 · n20/D 1.475(lit.)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- soluble in Methanol
- 外見
- powder to crystal
- 色
- Light yellow to Yellow to Green
- 水溶解度
- 3.4 mg/L · 3.4mg/L at 20℃
- 安定性
- 安定。強力な酸化剤とは相容れない。
- 化粧品成分の機能
- ネイルスカルプティング
- InChI
- 1S/C22H21O2P/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3
- InChIKey
- VFHVQBAGLAREND-UHFFFAOYSA-N
- SMILES
- Cc1cc(C)c(c(C)c1)C(=O)P(=O)(c2ccccc2)c3ccccc3
- LogP
- 3.1 at · 3.1 at 23℃
- CAS データベース
- 75980 · 75980-60-8(CAS DataBase Reference)
- EPAの化学物質情報
- Phosphine oxide, diphenyl(2,4,6-trimethylbenzoyl)- (75980-60-8)
化学的性質
化学的特性white or cream powder
安全と法規制
GHS分類
GHS Classification
Danger
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
P203, P261, P272, P280, P302+P352, P318, P321, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)
This chemical does not meet GHS hazard criteria for 0.4% (13 of 3088) of reports.
Warning
H317 (12.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]
危険有害性情報
Regulatory Information
Chemical: Phosphine oxide, diphenyl(2,4,6-trimethylbenzoyl)-
Hazard Traits - Reproductive Toxicity
Methanone, (diphenylphosphinyl)(2,4,6-trimethylphenyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Methanone, (diphenylphosphinyl)(2,4,6-trimethylphenyl)- 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)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 03-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13110
Substance: diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide
Hazard Classes and Categories
Skin Sens. 1 (12.5%)
Reproductive toxicity - category 2
Repr. 1B
毒性情報
Toxicity Summary
A 2014 Expert Opinion by the European Commission's Scientific Committee on Consumer Safety (SCCS) noted that the acute oral LD50 of Trimethylbenzoyl diphenylphosphine oxide (TPO) in rats was greater than 5000 mg/kg body weight, the dermal LD50 in rats was greater than 2000 mg/kg body weight, and that no data are available for acute inhalation toxicity. Also, the 2014 Expert Opinion described 28-day and 90-day oral studies in rats. The NOAEL in the 28-day study was 50 mg/kg body weight/day and the NOAEL in the 90-day study was 100 mg/kg body weight/day. Further, TPO showed irritation potential to rabbit skin and rabbit eyes, showed moderate sensitization potential in a Local Lymph Node Assay (LLNA) test in mice, and showed no genotoxic/mutagenic potential in bacterial gene mutation and Chinese hamster V79 cell assays. In addition, the 2014 Expert Opinion noted that no carcinogenicity are available while repeated dose toxicity studies in rats found marked testicular atrophy. The 2014 Expert Opinion concluded that Trimethylbenzoyl diphenylphosphine oxide (TPO) is safe when used as a nail modelling product at a concentration of at maximum 5.0%. However, the 2014 SCCS Expert Opinion noted that TPO is considered a moderate skin sensitizer and that other potential uses in cosmetic products cannot be evaluated without further documentation. Further evaluation led to the European Commission prohibitiing the use of TPO in cosmetic products beginning on September 1, 2025 (via the adoption of Commission Regulation (EU) 2025/877). This was the result of TPO being classified as a CMR category 1B reproductive toxicant by Commission Delegated Regulation (EU) 2024/197 under the CLP Regulation (Regulation (EC) No 1272/2008), and this classification triggered the mandatory inclusion of TPO in Annex II (prohibited substances) of the Cosmetics Regulation via Regulation (EU) 2025/877.
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- SZ0395000
- ridadr
- UN 3077 9 / PGIII
- hs_code
- 29319090
- risk_code
- 22-62-51/53
- 化審法
- (3)-4078
- hazard_code
- Xn,N
- safety_code
- 22-24/25-61-36/37
- hazard_class
- 9
- packing_group
- III
- Hazard Classifications
- Aquatic Chronic 2Repr. 2Skin Sens. 1
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
Mechanism of Action
A 2021 review describes in detail the mechanism of actionr of trimethylbenzoyl-diphenylphosphine oxide as a type-1 photoinitiator in dental resin composites. It undergoes rapid cleavage from a triplet excited state to yield two radicals (trimethylbenzoyl radical and diphenylphosphinoyl radical) that initiate polymerization.
用途と製造
Consumer Uses
Solvent
The European Commission prohibited the use of TPO in cosmetic products beginning on September 1, 2025 (via the adoption of Commission Regulation (EU) 2025/877). This was the result of TPO being classified as a CMR category 1B reproductive toxicant by Commission Delegated Regulation (EU) 2024/197 under the CLP Regulation (Regulation (EC) No 1272/2008), and this classification triggered the mandatory inclusion of TPO in Annex II (prohibited substances) of the Cosmetics Regulation via Regulation (EU) 2025/877.
Industry Uses
Not Known or Reasonably Ascertainable
A 2021 review describes use as a photoinitiator in dental resin composites.
General Manufacturing Information
Printing Ink Manufacturing
Methanone, (diphenylphosphinyl)(2,4,6-trimethylphenyl)-: ACTIVE
応用分野
使用Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide is a photo initiator, used in many kinds of ink industries
一般的な説明Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide (TPO) is a monoacylphosphine oxide based photoinitiator that can be incorporated in a variety of polymeric matrixes for efficient curing and color stability of the resin.
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
補足説明
定義本品は、次の化学式で表される有機化合物である。
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関連ノート
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