4-Nitrophenyl methyl sulfide (HCID 96109)

名称と識別子

優先名称: 4-Nitrophenyl methyl sulfide
IUPAC: 1-methylsulfanyl-4-nitrobenzene
現地名: 4-ニトロチオアニソール
英語名: 4-NITROTHIOANISOLE
分子式: C7H7NO2S
分子量: 169.2

名称と別名

4-nitrophenyl methyl sulfideRefChem:5624004-Nitrothioanisole701-57-51-(Methylthio)-4-nitrobenzene1-(Methylsulfanyl)-4-nitrobenzene1-methylsulfanyl-4-nitrobenzeneBenzene, 1-(methylthio)-4-nitro-methyl(4-nitrophenyl)sulfane1-methylsulfanyl-4-nitro-benzeneMFCD00010868NSC-525300

名称をさらに表示

4-ニトロチオアニソールメチル[4-ニトロフェニル]スルフィドメチル(p-ニトロフェニル)スルフィドメチル4-ニトロフェニルスルフィド1-ニトロ-4-(メチルチオ)ベンゼン1-メチルチオ-4-ニトロベンゼン4-メチルチオ-1-ニトロベンゼン4-ニトロ-1-(メチルチオ)ベンゼン4-ニトロフェニル(メチル)スルフィド1-(メチルチオ)-4-ニトロベンゼンメチル(4-ニトロフェニル)スルフィドp-ニトロチオアニソールp-ニトロフェニル(メチル)スルフィド4-(メチルチオ)ニトロベンゼンP-(メチルチオ)ニトロベンゼン1-(メチルスルファニル)-4-ニトロベンゼンp-Nitrothioanisole4-Nitrothioanisole>4-Nitrothioanisole 98%Pirtobrutinib Impurity 84-(METHYLTHIO)NITROBENZENEP-(METHYLTHIO)NITROBENZENEMETHYL-4-NITROPHENYL SULFIDEMethyl 4-nitrophenylsulphide

UNII-P24FB793DHMethyl 4-nitrophenyl sulphideP24FB793DH1-methylsulphanyl-4-nitro-benzeneNSC-53158NSC5253001-(Methylsulfanyl)-4-nitrobenzene #Methyl 4-nitrophenyl sulfide

データベース識別子

CAS: 701-57-5
PubChem CID: 96109
DTXSID: DTXSID10220378
ChEMBL: CHEMBL459036
UNII: P24FB793DH
EC Number: 677-868-8
Nikkaji: J29.526D

物性

構造計算による物性

XLogP: 2.4
極性表面積: 71.1 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 138

物理化学的性質

融点: 66 · 66-69 °C (lit.) 68-72 °C (lit.)
沸点: 140 °C · 140 °C / 2mmHg
比重(密度): 1.2391 · 1.2391
屈折率: 1.6401 · 1.6401 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Toluene
外見: powder to crystal
色: Light yellow to Yellow to Orange
BRN: 1817928 · 1817928
InChI: InChI=1S/C7H7NO2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
InChIKey: NEZGPRYOJVPJKL-UHFFFAOYSA-N
SMILES: C1(SC)=CC=C([N+]([O-])=O)C=C1
CAS データベース: 701 · 701-57-5(CAS DataBase Reference)
NISTの化学物質情報: 4 · Methyl 4-nitrophenyl sulphide(701-57-5)

化学的性質

化学的特性Yellow solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Acute Tox. 4 (100%)

安全データ

wgk: 3
hs_code: 29309090
risk_code: 20/21/22
hazard_code: Xi
hazard_note: Harmful/Stench
safety_code: 22-36/37/39-36/37
hazard_class: IRRITANT, STENCH
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用4-Nitrothioanisole may be used to synthesize 4-nitrothioanisole sulfoxide and methyl 4-nitrophenyl sulfoxide.

一般的な説明4-Nitrothioanisole in acetone-d6 solution exhibits twofold barrier to rotation about the Csp2-S bond as 16.1±1.5kJ/mol. 4-Nitrothioanisole undergoes hydrogenation in the presence of sulfided Pd/C catalysts.