CAS 134419-59-3 Oxan-4-yl methanesulfonate (HCID 11344352)

基本情報

CAS: 134419-59-3
標準SMILES: CS(=O)(=O)OC1CCOCC1
InChIKey: GSEZHCLWHDZJAB-UHFFFAOYSA-N
分子式: C6H12O4S
平均分子量: 180.22 g/mol
単同位体質量: 180.04562986

名称と識別子

優先名称: Oxan-4-yl methanesulfonate
IUPAC: oxan-4-yl methanesulfonate
英語名: Tetrahydro-2H-pyran-4-yl methanesulfonate
分子式: C6H12O4S
分子量: 180.22

名称と別名

oxan-4-yl methanesulfonateRefChem:857054815-994-9134419-59-3Tetrahydro-2H-pyran-4-yl methanesulfonate2H-Pyran-4-ol, tetrahydro-, methanesulfonate4-Tetrahydropyranyl methanesulfonateMFCD11505063Methansulfonic acid tetrahydropyran-4-yl esterTetrahydro-2H-pyran-4-yl methanesulfonateEN300-1293254-oxanyl methanesulfonate

名称をさらに表示

4-Tetrahydropyranyl Methanesulfonat4-(Methylsulfonyloxy)tetrahydropyran4-Tetrahydropyranylmethanesulfonate,95%Tetrahydro-1H-pyran-4-yl methanesulfonateTetrahydro-2H-pyran-4-ylmethanesulphonate4-Tetrahydropyranyl Methanesulfonate, 95%

SCHEMBL224278DTXSID20462944AB7771SBB055951STL556769Tetrahydropyran-4-yl methanesulfonateAKOS006283536tetrahydropyran-4-ol methane sulfonate

データベース識別子

CAS: 134419-59-3
PubChem CID: 11344352
DTXSID: DTXSID20462944
EC Number: 815-994-9

物性

構造計算による物性

XLogP: 0.1
極性表面積: 61 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 197

物理化学的性質

融点: 47 · 47-49°C
沸点: 329.1 · 329.1±31.0 °C(Predicted)
比重(密度): 1.26 · 1.26±0.1 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: ジクロロメタン、DMSO(微量)、酢酸エチル(微量)、メタノール(微量)
外見: 個体
色: オフホワイトからペールベージュ
安定性: 湿気に敏感
InChI: InChI=1S/C6H12O4S/c1-11(7,8)10-6-2-4-9-5-3-6/h6H,2-5H2,1H3
InChIKey: GSEZHCLWHDZJAB-UHFFFAOYSA-N
SMILES: C1OCCC(OS(C)(=O)=O)C1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 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

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

安全データ

hs_code: 2932990090

化学と産業

応用分野 · 1 件

使用Tetrahydro-2H-pyran-4-yl Methanesulfonate is an intermediate in the synthesis of 3,4,5-Trimethoxy-2-nitro Acetophenone (T795510). 3,4,5-Trimethoxy-2-nitro acetophenone is an intermediate used to prepare substituted 4-alkyl-2(1H)-quinazolinones as potential cardiotonics. It can be also used as an intermediate to synthesize 2-Amino-3,4,5-trimethoxybenzophenones as potent tubulin polymerization inhibitors.