Methyl phenyl sulfoxide (HCID 14516)

概要

(methylsulfinyl)benzene is a sulfoxide resulting from the formal oxidation of the sulfur atom of thioanisole. It is a sulfoxide and a member of benzenes. It is functionally related to a thioanisole.

名称と識別子

優先名称: Methyl phenyl sulfoxide
IUPAC: methylsulfinylbenzene
現地名: メチルフェニルスルホキシド
英語名: Methyl phenyl sulfoxide
分子式: C7H8OS
分子量: 140.2

名称と別名

METHYL PHENYL SULFOXIDE1193-82-4(Methylsulfinyl)benzeneSulfoxide, methyl phenylThioanisole S-oxidePhenyl methyl sulfoxideCHEBI:134307RefChem:818040214-781-2Benzene, (methylsulfinyl)-methylsulfinylbenzenemethanesulfinylbenzene

名称をさらに表示

メチルフェニルスルホキシド1-(メチルスルフィニル)ベンゼンメチル[フェニル]スルホキシドメチル(フェニル)スルホキシドフェニル(メチル)スルホキシド(メチルスルフィニル)ベンゼンメチルスルフィニルベンゼンメチル=フェニル=スルホキシドDK490DKFELEX0114MethylPhenylSulfoxide>(methylsulphinyl)benzene

METHYLPHENYLSULFOXIDEMFCD00002088Methylphenyl sulphoxidemethyl phenyl sulphoxide(Methylsulphinyl)benzene1-(methylsulfinyl)benzenephenylmethylsulfoxideEINECS 214-781-2

データベース識別子

CAS: 1193-82-4
PubChem CID: 14516
DTXSID: DTXSID40870860
ChEMBL: CHEMBL326279
ChEBI: CHEBI:134307
EC Number: 214-781-2
Nikkaji: J1.069.994K、J110.556F

物性

構造計算による物性

XLogP: 0.6
極性表面積: 36.3 Å²
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: 1
重原子数: 9
形式電荷: 0
複雑度: 105

実験および物理化学的性質

Chemical ClassesOther Classes -> Sulfur Compounds

LogP0.55

Vapor Pressure0.02 [mmHg]

Physical DescriptionWhite hygroscopic crystals; mp = 34-36 deg C; [Acros Organics MSDS]

物理化学的性質

融点: 26 · 26-29 °C (lit.)
沸点: 139 · 139-140 °C/14 mmHg (lit.)
比重(密度): 1.1182 · 1.1182 (rough estimate)
屈折率: 20 · n20/D 1.5775(lit.)
闪点: 187 °F · 187 °F
貯蔵温度: 2 · 2-8°C
外見: 結晶性低融点質量
色: 白い
BRN: 1904976 · 1904976
InChI: InChI=1S/C7H8OS/c1-9(8)7-5-3-2-4-6-7/h2-6H,1H3
InChIKey: JXTGICXCHWMCPM-UHFFFAOYSA-N
SMILES: C1(S(C)=O)=CC=CC=C1
CAS データベース: 1193 · 1193-82-4(CAS DataBase Reference)

化学的性質

化学的特性white crystalline low melting mass

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 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

Regulatory InformationBenzene, (methylsulfinyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Acros Organics MSDS] See Dimethyl sulfoxide.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29309090
risk_code: 37/38-41
hazard_code: Xi
safety_code: 22-24/25-39-26
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用Methyl phenyl sulfoxide has been used in the synthesis of:isotopically labelled 1, 3-dithiane, a useful labeled synthonnelfinavir, potent HIV-protease inhibitorsulfoximines and in studies on solvent-water partitioning

一般的な説明(R)-methyl phenyl sulfoxide is an important pharmaceutical intermediate.