フェニルスルホニル酢酸メチル

Methyl phenylsulfonyl acetate

HCID 555619

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基本情報

CAS: 34097-60-4
標準SMILES: COC(=O)CS(=O)(=O)c1ccccc1
InChIKey: NLEAIFBNKPYTGN-UHFFFAOYSA-N
分子式: C9H10O4S
平均分子量: 214.24 g/mol
単同位体質量: 214.0299798

名称と識別子

優先名称: Methyl phenylsulfonyl acetate
IUPAC: methyl 2-(benzenesulfonyl)acetate
現地名: フェニルスルホニル酢酸メチル
英語名: Methyl phenylsulfonylacetate
分子式: C9H10O4S
分子量: 214.24

名称と別名

Methyl phenylsulfonylacetate34097-60-4methyl 2-(phenylsulfonyl)acetateMethyl phenylsulfonyl acetateMethyl benzenesulfonylacetatePhenylsulfonylacetic Acid Methyl EsterDTXSID50872012RefChem:818043DTXCID40819618608-946-1methyl 2-(benzenesulfonyl)acetateMFCD00007555

名称をさらに表示

フェニルスルホニル酢酸メチル2-(フェニルスルホニル)酢酸メチルフェニルスルホニル酢酸メチル(フェニルスルホニル)酢酸メチルΑ-(フェニルスルホニル)酢酸メチルメチル 2-(ベンゼンスルホニル)アセタートMethylphenylsulfonMETHYL PHENYLSULPHONYLACETATEMethylPhenylsulfonylacetate>Methylphenylsulfonylacetate,98%Methyl phenylsulfonylacetate,97%METHYL A-(PHENYLSULFONYL)ACETATEMethyl phenylsulfonylacetate 97%

SCHEMBL602Benzenesulfonyl-acetic acid methyl esterMethyl .alpha.-(phenylsulfonyl)acetatephenylsulfonyl acetic acid methyl esterSY049693METHYLPHENYLSULFONYLACETATEmethyl(phenylsulfonyl)acetatemethyl 2-(be

データベース識別子

CAS: 34097-60-4
PubChem CID: 555619
DTXSID: DTXSID50872012
ChEMBL: CHEMBL162146
EC Number: 608-946-1
Nikkaji: J150.047C

物性

構造計算による物性

XLogP: 1.1
極性表面積: 68.8 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: 4
重原子数: 14
形式電荷: 0
複雑度: 282

実験および物理化学的性質

Chemical ClassesOther Classes -> Benzenesulfonic Acid Derivatives

SpringerMaterials PropertiesChemical shift

LogP0.93

Vapor Pressure0.0000817 [mmHg]

Physical DescriptionClear light yellow viscous liquid; [Sigma-Aldrich MSDS] White solid; mp = 30 deg C; [Alfa Aesar MSDS]

物理化学的性質

融点: 30 °C · 30°C
沸点: 165 °C/0.05 · 165 °C/0.05 mmHg (lit.)
比重(密度): 1.305 g/mL · 1.305 g/mL at 20 °C (lit.)
屈折率: 20 · n20/D 1.535(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: clear liquid to slightly cloudy liquid
色: Light orange to Yellow to Green
比重: 1.282 · 1.282
水溶解度: 水に不溶。
BRN: 2051463 · 2051463
InChI: InChI=1S/C9H10O4S/c1-13-9(10)7-14(11,12)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKey: NLEAIFBNKPYTGN-UHFFFAOYSA-N
SMILES: C(OC)(=O)CS(C1=CC=CC=C1)(=O)=O
CAS データベース: 34097 · 34097-60-4(CAS DataBase Reference)

化学的性質

化学的特性clear colorless to yellow liquid after melting

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (50%)

安全データ

wgk: 3
hs_code: 29309090
risk_code: 10
消防法: 危-4-3-III
safety_code: 23-24/25-43-36/37/39-15/16
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 1 件

使用Methyl phenylsulfonylacetate has been used in a key step during the synthesis of (-)-hybridalactone, marine eicosanoid isolated from the red alga Laurencia hybrida, in dehydrative alkylation of alcohols under modified Mitsunobu conditions followed by desulfonylation using magnesium, in three step synthesis of 2-(hydroxymethyl)indene.