Methyl 2-methyl-3-nitrobenzoate (HCID 601165)

名称と識別子

優先名称: Methyl 2-methyl-3-nitrobenzoate
IUPAC: methyl 2-methyl-3-nitrobenzoate
現地名: 2-メチル-3-ニトロ安息香酸メチル
英語名: Methyl 2-methyl-3-nitrobenzoate
分子式: C9H9NO4
分子量: 195.17

名称と別名

Methyl 2-methyl-3-nitrobenzoate59382-59-1DTXSID30345017RefChem:354385DTXCID90296091640-506-4MFCD00082564Benzoic acid, 2-methyl-3-nitro-, methyl esterMethyl 3-nitro-o-toluate2-Methyl-3-nitrobenzoic Acid Methyl EsterMethyl2-Methyl-3-nitrobenzoatemethyl 2-methyl-3-nitro-benzoate

名称をさらに表示

2-メチル-3-ニトロ安息香酸メチル3-ニトロ-o-トルイル酸メチル2-メチル-3-ニトロ安息香酸メチル, 97%DK835Methyl 2-methyl-3-Lenalidoide Ipurity 232-Methyl-3-nitrobenzoateMethyl 3-nitro-2-methylbenzoateMethyl 2-Methyl-3-Nitro-BenzoateeMethyl2-Methyl-3-nitrobenzoate>3-NITRO-0-TOLUIC ACID METHYL ESTER

Benzoic acid, 2-methyl-3-nitro-, methyl ester; o-Toluic acid, 3-nitro-, methyl ester (6CI); 2-Methyl-3-nitrobenzoic acid methyl ester; Methyl 2-methyl-3-nitrobenzoate; Methyl 3-nitro-2-methylbenzoateLenalidomide Impurity 12K93HM6K2VMSCHEMBL307312SCHEMBL29959661ALBB-023475CS-B0152Methyl 2-methyl-3-nitrobenzoate #

データベース識別子

CAS: 59382-59-1
PubChem CID: 601165
DTXSID: DTXSID30345017
UNII: K93HM6K2VM
EC Number: 640-506-4
Nikkaji: J1.639.724E

物性

構造計算による物性

XLogP: 2
極性表面積: 72.1 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: 14
形式電荷: 0
複雑度: 235

物理化学的性質

融点: 62 · 62-65 °C (lit.)
沸点: 286.6 · 286.6±20.0 °C(Predicted)
比重(密度): 1 · 1+-.0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: メタノールに可溶。
外見: 個体
色: ペールベージュ
BRN: 1964020 · 1964020
InChI: InChI=1S/C9H9NO4/c1-6-7(9(11)14-2)4-3-5-8(6)10(12)13/h3-5H,1-2H3
InChIKey: CRZGFIMLHZTLGT-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC([N+]([O-])=O)=C1C
CAS データベース: 59382 · 59382-59-1(CAS DataBase Reference)

化学的性質

化学的特性White crystalline powder

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Warning

H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 4 reports by companies.；There are 3 notifications provided by 3 of 4 reports by companies with hazard statement code(s).；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

Regulatory InformationStatus: Active Update: 07-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34123

Hazard Classes and CategoriesSkin Irrit. 2 (75%)；Eye Irrit. 2A (75%)；STOT SE 3 (75%)

法規制情報

Regulatory InformationStatus: Active Update: 07-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34123

安全データ

wgk: 3
hs_code: 29163990
safety_code: 24/25
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

説明Methyl 2-methyl-3-nitrobenzoate is an important organic synthetic material and pharmaceutical intermediate compound. It can be used for the preparation of the anticancer drug lenalidomide as well as other organic compounds (e.g., indole-4-carboxylic acid methyl ester, 5-nitroisocoumarin, 5-aminoisoquinolin-1(2H)-one, etc.).

使用Methyl 2-methyl-3-nitrobenzoate may be used in the synthesis of methyl indole-4-carboxylate, 5-aminoisoquinolin-1(2H)-one, 5-nitroisocoumarin and [2-(4-fluorophenyl)-1H-indol-4-yl]-1-pyrrolidinylmethanone. It may also be used in the preparation of substituted nitrostyrene benzoic acids, via reaction with aromatic aldehydes in the presence of DBU in DMSO; and 4-(hydroxymethyl)-1-tosylindole, via Batcho-Leimgruber modification of the Reissert indole synthesis.

上流・下流製品情報

上流原料

メタノール 2-メチル-3-ニトロ安息香酸 2-メチル-5-ニトロ安息香酸メチル硝酸 o-トルイル酸メチル

下流製品

インドール-4-カルボキシアルデヒド Benzoic acid, 2-[(1E)-2-(4-fluorophenyl)ethenyl]-3-nitro-インドール-4-メタノール 4-ブロモ-1-(ブロモメチル)-2-ニトロベンゼン 2-メチル-3,5-ジニトロ安息香酸 4-アミノ-1-イソインドリノン 6-ブロモ-1H-インダゾール-4-カルボン酸メチル 1H-Isoindol-1-one, 4-amino-2,3-dihydro-2-(2-methoxyethyl)-2-(ブロモメチル)-3-ニトロ安息香酸メチル

サプライヤー50 社

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2-メチル-3-ニトロ安息香酸メチル

基本情報