基本情報
- CAS
12671-74-8- 標準SMILES
CCCCCCCCCCCCCCCCCCn1c(=O)c2ccc3sc4ccccc4c4ccc(c1=O)c2c34- InChIKey
YDQLECBCTASDOZ-UHFFFAOYSA-N- 分子式
- C36H45NO2S
- 平均分子量
- 555.8 g/mol
- 単同位体質量
- 555.31710068
概要
See also: C.I. Solvent Yellow 98 (annotation moved to).
名称と識別子
- 優先名称
- 2-octadecyl-1H-thioxantheno(2,1,9-def)isoquinoline-1,3(2H)-dione
- IUPAC
- 14-octadecyl-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione
- 英語名
- Solvent Yellow 98
- 分子式
- C36H45NO2S
- 分子量
- 555.82
名称と別名
Solvent Yellow 982-Octadecyl-1H-thioxantheno[2,1,9-def]isoquinoline-1,3(2H)-dione1H-Thioxantheno[2,1,9-def]isoquinoline-1,3(2H)-dione, 2-octadecyl-27870-92-4EINECS 248-702-8EC 248-702-81h-thioxantheno2,1,9-defisoquinoline-1,3(2h)-dione, 2-octadecyl-2-Octadecyl-1H-thioxantheno(2,1,9-def)isoquinoline-1,3(2H)-dione1H-Thioxantheno(2,1,9-def)isoquinoline-1,3(2H)-dione, 2-octadecyl-RefChem:477280DTXSID301015764248-702-8
名称をさらに表示
Yellow FRLPolysolve Yellow 98Rosaplast Yellow FSG.C.I.Solvent Yellow 98FLUORESCENCE YELLOW 3GF12671-74-8 Solvent Yellow 98Fluorescent Solvent Yellow 3G
12671-74-8Fluorescent Yellow 3Gsolvent yellow 98 (c.i. 56238)14-octadecyl-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dioneC.I. 56238MFCD00144314(27870-92-4) solvent yellow 981,9-def]isoquinoline-1,3(2h)-dione, 2-octadecyl-1h-thioxantheno[
物性
構造計算による物性
- XLogP
- 12.8
- 極性表面積
- 62.7 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 17
- 重原子数
- 40
- 形式電荷
- 0
- 複雑度
- 800
実験および物理化学的性質
Endocrine DisruptorsPotential endocrine disrupting compound
物理化学的性質
- 沸点
- 699.9 · 699.9±34.0 °C(Predicted)
- 比重(密度)
- 1.118 · 1.118±0.06 g/cm3(Predicted)
- 酸解離定数(Pka)
- -2.44 · -2.44±0.20(Predicted)
- InChIKey
- YDQLECBCTASDOZ-UHFFFAOYSA-N
- SMILES
- C1(=O)C2=C3C4C(SC5=C(C=4C=C2)C=CC=C5)=CC=C3C(=O)N1CCCCCCCCCCCCCCCCCC
- CAS データベース
- 12671 · 12671-74-8
- EPAの化学物質情報
- 1 H-Thioxantheno[2,1,9-def]isoquinoline-1,3 · 1H-Thioxantheno[2,1,9-def]isoquinoline-1,3(2H)-dione, 2-octadecyl- (12671-74-8)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 97.9% (93 of 95) of all reports.
Not Classified
Aggregated GHS information provided per 95 reports by companies from 3 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: 1H-Thioxantheno[2,1,9-def]isoquinoline-1,3(2H)-dione, 2-octadecyl-
REACH registered substance: 2-octadecyl-1H-thioxantheno[2,1,9-def]isoquinoline-1,3(2H)-dione (EC: 248-702-8)
1H-Thioxantheno2,1,9-defisoquinoline-1,3(2H)-dione, 2-octadecyl-: 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.
Hazard Classes and CategoriesNot Classified
安全データ
- tsca
- TSCA listed
化学と産業
用途と製造
General Manufacturing Information1H-Thioxantheno[2,1,9-def]isoquinoline-1,3(2H)-dione, 2-octadecyl-: ACTIVE
応用分野
使用Solvent Yellow 98 is an organic dye and a component of photopolymer resins for luminescent three-dimensional printing.
調製方法
製造方法4-Nitro[1.8]naphthalic anhydride with 2-Aminobenzenethioletherification, with Octadecanamine and amination, with Sodium nitrite diazotization, with Copper sulfate monohydrate closed loop, and then soda boiling.
上流・下流製品情報
上流原料
サプライヤー84 社
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化合物ノート
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