CAS 2425-41-4 Mono-o-benzylidinepentaerythritol (HCID 17042)

基本情報

CAS: 2425-41-4
標準SMILES: OCC1(CO)COC(c2ccccc2)OC1
InChIKey: DHWCGYXHBIWIPM-UHFFFAOYSA-N
分子式: C12H16O4
平均分子量: 224.25 g/mol
単同位体質量: 224.10485899

名称と識別子

優先名称: Mono-o-benzylidinepentaerythritol
IUPAC: [5-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-yl]methanol
現地名: 5,5-ビス(ヒドロキシメチル)-2-フェニル-1,3-ジオキサン
英語名: 5,5-Bis(hydroxymethyl)-2-phenyl-1,3-dioxane
分子式: C12H16O4
分子量: 224.25

名称と別名

2425-41-45,5-Bis(hydroxymethyl)-2-phenyl-1,3-dioxaneMonobenzalpentaerythritolMono-benzalpentaerythritolm-DIOXANE-5,5-DIMETHANOL, 2-PHENYL-1,3-Dioxane-5,5-dimethanol, 2-phenyl-2-Phenyl-1,3-dioxane-5,5-dimethanolMono-o-benzylidinepentaerythritolBRN 01547552-Phenyl-m-dioxane-5,5-dimethanolNSC 4828045KS02OV17

名称をさらに表示

5,5-ビス(ヒドロキシメチル)-2-フェニル-1,3-ジオキサンO,O'-ベンジリデンペンタエリトリトールモノベンザルペンタエリトリトールO,O'-BENZYLIDENEPENTAERYTHRITOL2-phenyl-m-dioxane-5-dimethanol5,5-Bis(hydroxymethyl)-2-phenyl-11,3-Dioxane-5,5-dimethanol, 2-phenyl- (9CI)

NSC-48280DTXSID701789474-19-00-01020 (Beilstein Handbook Reference)(5-HYDROXYMETHYL-2-PHENYL-(1,3)DIOXAN-5-YL)METHANOL(5-hydroxymethyl-2-phenyl-[1,3]dioxan-5-yl)methanolRefChem:819252DTXCID301014381,3-Dioxane-5,5-dimethanol, 2-phenyl-(9CI)

データベース識別子

CAS: 2425-41-4
PubChem CID: 17042
DTXSID: DTXSID70178947
UNII: 45KS02OV17
EC Number: 683-720-3
Nikkaji: J962.053B

物性

構造計算による物性

XLogP: 0.1
極性表面積: 58.9 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 16
形式電荷: 0
複雑度: 199

物理化学的性質

融点: 135 °C · 135 °C
沸点: 325.65 °C · 325.65°C (rough estimate)
比重(密度): 1.1697 · 1.1697 (rough estimate)
屈折率: 1.513 · 1.5130 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 14.27 · 14.27±0.10(Predicted)
色: White to Almost white
InChI: InChI=1S/C12H16O4/c13-6-12(7-14)8-15-11(16-9-12)10-4-2-1-3-5-10/h1-5,11,13-14H,6-9H2
InChIKey: DHWCGYXHBIWIPM-UHFFFAOYSA-N
SMILES: O1CC(CO)(CO)COC1C1=CC=CC=C1
CAS データベース: 2425 · 2425-41-4(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, 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 CategoriesAcute Tox. 4 (100%)

安全データ

rtecs: JH0300000
hs_code: 2932.99.7000

化学と産業

調製方法 · 1 件

製造方法To a flask containing a solution of 136.0 gm (1.0 mole) of pentaerythritol in 1 liter of water (25-29°C) is added 5.0 ml of concentrated hydrochloric acid and then 106 gm (1.0 mole) of benzaldehyde is dropwise added (approx. 2 - 3 hr). The mixture is stirred for 3-5 hr and then the precipitated product is filtered, recrystallized from 1500 ml of slightly alkaline water ( N a 2C03) , filtered, and dried. The product is again recrystallized from toluene (1.3-1.5 liters) to afford 175 gm (80%), m.p. 133.5°C.

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化合物ノート

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