基本情報
- CAS
207399-07-3- 標準SMILES
CCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.[I-]- InChIKey
IRPKBYJYVJOQHQ-UHFFFAOYSA-M- 分子式
- C36H44ClIN2
- 平均分子量
- 667.1 g/mol
- 単同位体質量
- 666.22377
名称と識別子
- 優先名称
- IR 780
- IUPAC
- (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole iodide
- 現地名
- IR-780 よう化物
- 英語名
- 2-[2-[2-Chloro-3-[(1,3-dihydro-3,3-dimethyl-1-propyl-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindolium iodide
- 分子式
- C36H44ClIN2
- 分子量
- 667.12
名称と別名
207399-07-3IR-780DTXSID80888762IR 780IR780 cpdRefChem:9235413H-Indolium, 2-(2-(2-chloro-3-(2-(1,3-dihydro-3,3-dimethyl-1-propyl-2H-indol-2-ylidene)ethylidene)-1-cyclohexen-1-yl)ethenyl)-3,3-dimethyl-1-propyl-, iodide (1:1)DTXCID601028037IR-780 iodide2-[2-[2-Chloro-3-[(1,3-dihydro-3,3-dimethyl-1-propyl-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindolium iodideIR-780 (iodide)2-((1E)-2-{3-[2-(3,3-dimethyl-1-propylindolin-2-ylidene)ethylidene]-2-chlorocy clohex-1-enyl}vinyl)-3,3-dimethyl-1-propyl-3-hydroindole, iodide
名称をさらに表示
IR-780 よう化物IR780IR-780 iodide,2-[2-[2-Chloro-3-[(1,3-dihydro-3,3-dimethyl-1-propyl-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindolium iodide11-ChLDye content-10,12-trimethyLIR-780 iodide Dyeoro-1,1'-di-n-propyL-3,3,3',3'-tetramethyLIR-780 Iodide, 10 mM in DMSO
SCHEMBL295524293H-Indolium,2-[2-[2-chloro-3-[(1,3-dihydro-3,3-dimethyl-1-propyl-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propyl-, iodideHIA39907SBB059642AKOS024389729IR-780 iodide, Dye content 98 %ST51044563
データベース識別子
- CAS
207399-07-3- PubChem CID
- 43833460
- EC Number
- 681-548-3
物性
構造計算による物性
- 極性表面積
- 6.3 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
- 7
- 重原子数
- 40
- 形式電荷
- 0
- 複雑度
- 990
物理化学的性質
- 融点
- 232 · 232-234 °C(lit.)
- 貯蔵温度
- -20 °C · Store at -20°C
- 溶解性
- メタノールに溶けます。
- 外見
- A crystalline solid
- 色
- Green to dark green
- InChIKey
- IRPKBYJYVJOQHQ-UHFFFAOYSA-M
- SMILES
- C(N1C(C(C)(C)C2C=CC=CC1=2)=CC=C1CCCC(C=CC2C(C3C=CC=CC=3[N+]=2CCC)(C)C)=C1Cl)CC.[I-]
- EPAの化学物質情報
- 3 H-Indolium, · 3H-Indolium, 2-[2-[2-chloro-3-[(1,3-dihydro-3,3-dimethyl-1-propyl-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propyl-, iodide (207399-07-3)
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 16.7% (1 of 6) of reports.
Warning
H315 (83.3%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesSkin Irrit. 2 (83.3%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29339900
- risk_code
- 36/37/38
- safety_code
- 22-24/25-60-37-26-23
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
General Manufacturing Information3H-Indolium, 2-[2-[2-chloro-3-[2-(1,3-dihydro-3,3-dimethyl-1-propyl-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propyl-, iodide (1:1): ACTIVE
応用分野
使用11-Chloro-1,1'-di-n-propyl-3,3,3',3'-tetramethyl-10,12-trimethyleneindatricarbocyanine iodide is used as a laser and IR dye. It is also used as lithographic computer to plate laser applications.
一般的な説明IR-780 iodide is a near-infrared lipophilic cation heptamethine fluorescent dye. It has a good fluorescent intensity and can be used as a photothermal therapy agent. It shows an optical absorption spectrum of 780 nm that makes it useful as a sonodynamic therapy agent for medical treatment.
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