2-(1,3-Dimethyl-3,4,5,6-tetrahydropyrimidin-1-ium-2-ylthio)pyridine N-oxide tetrafluoroborate
基本情報
- CAS
367252-09-3- 標準SMILES
CN1CCC[N+](C)=C1Sc1cccc[n+]1[O-].F[B-](F)(F)F- InChIKey
QGJXDGWPRBAYJB-UHFFFAOYSA-N- 分子式
- C11H16BF4N3OS
- 平均分子量
- 325.14 g/mol
- 単同位体質量
- 325.1043261
名称と識別子
- 優先名称
- 2-(1,3-Dimethyl-3,4,5,6-tetrahydropyrimidin-1-ium-2-ylthio)pyridine N-oxide tetrafluoroborate
- IUPAC
- 1,3-dimethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-5,6-dihydro-4H-pyrimidin-1-ium tetrafluoroborate
- 英語名
- 3,4,5,6-Tetrahydro-1,3-dimethyl-2-[(1-oxido-2-pyridinyl)thio]pyrimidinium tetrafluoroborate
- 分子式
- C11H16N3OS.BF4
- 分子量
- 325.13
名称と別名
367252-09-32-(1,3-Dimethyl-3,4,5,6-tetrahydropyrimidin-1-ium-2-ylthio)pyridine N-oxide tetrafluoroborate2-((1,3-Dimethyl-3,4,5,6-tetrahydropyrimidin-1-ium-2-yl)thio)pyridine 1-oxide tetrafluoroborate3,4,5,6-tetrahydro-1,3-dimethyl-2-[(1-oxido-2-pyridinyl)thio]Pyrimidinium tetrafluoroborate1,3-dimethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-5,6-dihydro-4H-pyrimidin-1-ium;tetrafluoroborate1-oxido-2-[(1,3,4-trimethyl-4,5-dihydroimidazol-1-ium-2-yl)sulfanyl]pyridin-1-ium,tetrafluoroborateTODTSCHEMBL30152010AKOS0254017282-(1,3-Dimethyl-3,4,5,6-tetrahydropyrimidin-1-ium-2-ylthio)pyridine N-oxide tetrafluoroborate 97%AC-24890AS-11080
名称をさらに表示
SY019112DB-069422C934702-(1,3-Dimethyl-3,4,5,6-tetrahydropyrimidin-1-ium-2-ylthio)pyrid1,3-dimethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-5,6-dihydro-4H-pyrimidin-1-ium:tetrafluoroborate1,3-DiMethyl-2-[(1-oxido-2-pyridinyl)sulfanyl]-3,4,5,6-tetrahydropyriMidin-1-iuM tetrafluoroborate2-(1,3-dimethyl-3,4,5,6-tetrahydropyrimidin-1-ium-2-ylthio)pyridine 1-oxide tetrafluoroborate2-(1,3-Dimethyl-3,4,5,6-tetrahydropyrimidin-1-ium-2-ylthio)pyridine N-oxide tetrafluoroborate, 97%
データベース識別子
- CAS
367252-09-3- PubChem CID
- 71306484
- EC Number
- 694-593-9
物性
構造計算による物性
- 極性表面積
- 57 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 7
- 回転可能結合数
- 2
- 重原子数
- 21
- 形式電荷
- 0
- 複雑度
- 287
物理化学的性質
- 融点
- 128 · 128-133°C
- 貯蔵温度
- 2 · 2-8°C
- 外見
- solid
- InChI
- 1S/C11H16N3OS.BF4/c1-12-7-5-8-13(2)11(12)16-10-6-3-4-9-14(10)15;2-1(3,4)5/h3-4,6,9H,5,7-8H2,1-2H3;/q+1;-1
- InChIKey
- ZGVUXGKOFRLWAT-UHFFFAOYSA-O
- SMILES
- F[B-](F)(F)F.CN1CCC[N+](C)=C1Sc2cccc[n+]2[O-]
化学的性質
化学的特性White to off-white crystalline powder
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
Warning
H315 (100%): 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 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
安全データ
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
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