2-Methyl-4-nitrophenol (HCID 7442)

名称と識別子

優先名称: 2-Methyl-4-nitrophenol
IUPAC: 2-methyl-4-nitrophenol
現地名: 4-ニトロ-o-クレゾール
英語名: 2-Methyl-4-nitrophenol
分子式: C7H7NO3
分子量: 153.14

名称と別名

2-METHYL-4-NITROPHENOL99-53-64-Nitro-o-cresolPhenol, 2-methyl-4-nitro-2-Hydroxy-5-nitrotoluenep-Nitro-o-cresolo-Cresol, 4-nitro-4-Nitro-2-methylphenolNSC 1022EINECS 202-763-7UNII-105DL35HIBBRN 1365535

名称をさらに表示

4-ニトロ-o-クレゾール4-ニトロ-2-メチルフェノール2-メチル-4-ニトロフェノール2-ヒドロキシ-5-ニトロトルエン2-METHYL-4-NITROPHENOL (4-NITRO-O-CRESOL)4-nitro-o-creso4-NITRO-2-CRESOL4-NITRO-0-CRESOL4-Nitro-o-cresol>2-METHYL-4-NITROPHEN4-Nitro-o-cresol (OH=1)

105DL35HIB1-hydroxy-2-methyl-4-nitrobenzeneNSC-1022DTXSID40738894-06-00-02011 (Beilstein Handbook Reference)RefChem:88138DTXCID0049107Phenol, 2-methyl-4-nitro-(9CI)

データベース識別子

CAS: 99-53-6
PubChem CID: 7442
DTXSID: DTXSID4073889
ChEMBL: CHEMBL107610
UNII: 105DL35HIB
EC Number: 202-763-7
Nikkaji: J67.717E

物性

構造計算による物性

XLogP: 1.2
極性表面積: 66.1 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 154

実験および物理化学的性質

Kovats Retention Index · 2 件

1588；1571

1644；1665

物理化学的性質

融点: 93 · 93-98 °C(lit.)
沸点: 266.03 °C · 266.03°C (rough estimate)
比重(密度): 1.2744 · 1.2744 (estimate)
屈折率: 1.5744 · 1.5744 (estimate)
貯蔵温度: Inert atmosphere,Room Temperature
外見: 個体
酸解離定数(Pka): 7.43 · 7.43±0.22(Predicted)
色: オフホワイト
InChI: InChI=1S/C7H7NO3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3
InChIKey: KDQPMQNHVQVVMR-UHFFFAOYSA-N
SMILES: C1(O)=CC=C([N+]([O-])=O)C=C1C
CAS データベース: 99 · 99-53-6(CAS DataBase Reference)
EPAの化学物質情報: 2 · Phenol, 2-methyl-4-nitro- (99-53-6)

化学的性質

化学的特性white crystals

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 40 reports by companies from 3 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%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.5%)

安全データ

wgk: 3
rtecs: GP2700000
ridadr: UN 2446 6.1/PG 3
毒性: LD50 oral(mouse) 390 mg/kg
hs_code: 2908990000
risk_code: 22-36/37/38
化審法: (3)-790
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36
hazard_class: 6.1
packing_group: III
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野 · 2 件

使用2-Methyl-4-nitrophenol is suitable as a target compound in the study on measurement of methylnitrophenol concentrations and stable isotope ratios in the atmospheric particulate matter and as an internal standard in the determination of monoaromatic nitro compounds in atmospheric aerosols using high performance liquid chromatography electrospray tandem mass spectrometry (HPLC/ESI-MS/MS) method.It may be used as starting material in the synthesis of 2-bromo-4-nitro-6-methylphenol.

一般的な説明2-Methyl-4-nitrophenol is a nitrophenol derivative. The study of its crystal structure reveals the molecule to be nearly planar. Its synthesis has been reported. FT-IR and FT-Raman spectra and molecular modeling of 2-methyl-4-nitrophenol have been analyzed. It is reported to be one of the compounds in diesel exhaust particles (DEP) that shows potential vasodilatation activity in rats. Its reduction catalyzed by porous carbon-encapsulated gold nanoparticles has been investigated.

調製方法

製造方法2-methyl-4-nitrophenol is prepared by the reaction of 2-methyl-4-nitroaniline with sodium hydroxide and hydrochloric acid.

上流・下流製品情報

上流原料

炭酸ビス(2-メチルフェニル)2-メチル-4-ニトロソフェノール 4,6-ジニトロ-o-クレゾール (約20% 水湿潤品)5-ニトロ-o-クレゾール 2-フルオロ-5-ニトロトルエン 2-メチル-4-ニトロアニソール 4-アミノ-o-クレゾール 2-ニトロ-6-メチルフェノール 2 4-DINITROBENZONITRILE 97 2-メチル-4-ニトロアニリン硫酸水素 3-ニトロトルエン

下流製品

4-メトキシ-3-メチルアニリン

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

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梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

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4-ニトロ-o-クレゾール

基本情報