3-メチル-4-ニトロ安息香酸
3-Methyl-4-nitrobenzoic acid
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基本情報
- CAS
3113-71-1- 標準SMILES
Cc1cc(C(=O)O)ccc1[N+](=O)[O-]- InChIKey
XDTTUTIFWDAMIX-UHFFFAOYSA-N- 分子式
- C8H7NO4
- 平均分子量
- 181.15 g/mol
- 単同位体質量
- 181.0375077
概要
3-methyl-4-nitrobenzoic acid appears as needles or off white powder. (NTP, 1992)
名称と識別子
- 優先名称
- 3-Methyl-4-nitrobenzoic acid
- IUPAC
- 3-methyl-4-nitrobenzoic acid
- 現地名
- 3-メチル-4-ニトロ安息香酸
- 英語名
- 3-Methyl-4-nitrobenzoic acid
- 分子式
- C8H7NO4
- 分子量
- 181.15
名称と別名
3-Methyl-4-nitrobenzoic acid4-Nitro-m-toluic acidBenzoic acid, 3-methyl-4-nitro-m-Toluic acid, 4-nitro-4-nitro-3-methylbenzoic acidNSC 28455DTXSID1025641UNII-ELP258JXH0EINECS 221-479-4ELP258JXH0NSC-28455DTXCID305641
名称をさらに表示
3-メチル-4-ニトロ安息香酸4-ニトロ-m-トルイル酸3メチル4ニトロ安息香酸3‐メチル‐4‐ニトロ安息香酸4-Nitro-m-toluylsureMethyl-4-nitrobenzoicRMA-1094,3-NMBAFluralaner-027RARECHEM AL BO 0346-4-nitrobenzoic AcidFluralaner Impurity 48
M-METHYL-P-NITROBENZOIC ACIDMETHYL-4-NITROBENZOIC ACID, 3-RefChem:947703-methyl-4-nitrobenzoateBENZOIC ACID, 3-METHYL-4-NITROXDTTUTIFWDAMIX-UHFFFAOYSA-N3113-71-1MFCD00007168
データベース識別子
- CAS
3113-71-1- PubChem CID
- 18370
- DTXSID
DTXSID1025641- ChEMBL
CHEMBL1329280- UNII
- ELP258JXH0
- EC Number
- 221-479-4
- Nikkaji
- J208.697B
物性
構造計算による物性補完中
- XLogP
- 2.4
- 極性表面積
- 83.1 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 4
- 回転可能結合数
- 1
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 223
実験および物理化学的性質
LogP2.42
Solubilityless than 1 mg/mL at 72 °F (NTP, 1992)
Melting Point421 to 424 °F (NTP, 1992)
Physical Description3-methyl-4-nitrobenzoic acid appears as needles or off white powder. (NTP, 1992)
物理化学的性質
- 融点
- 216 · 216-218 °C (lit.)
- 沸点
- 314.24 °C · 314.24°C (rough estimate)
- 比重(密度)
- 1.4283 · 1.4283 (rough estimate)
- 屈折率
- 1.5468 · 1.5468 (estimate)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- slightly sol. in Alcohol
- 酸解離定数(Pka)
- 3.49 · 3.49±0.10(Predicted)
- 外見
- 非晶質粉末
- 色
- 黄色
- 水溶解度
- 0.1 g/100 · <0.1 g/100 mL で 22 ºC
- BRN
- 1959154 · 1959154
- Henry's Law Constant
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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 82 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
DOT LabelPoison
Fire HazardsFlash point data for this chemical are not available; however, it is probably combustible. (NTP, 1992)
Health HazardsExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Reactive GroupAcids, Carboxylic
Reactivity Profile
3-METHYL-4-NITROBENZOIC ACID is a nitrated carboxylic acid. Carboxylic acids donate hydrogen ions if a base is present to accept them. They react in this way with all bases, both organic (for example, the amines) and inorganic. Their reactions with bases, called "neutralizations", are accompanied by the evolution of substantial amounts of heat. Neutralization between an acid and a base produces water plus a salt. Carboxylic acids with six or fewer carbon atoms are freely or moderately soluble in water; those with more than six carbons are slightly soluble in water. Soluble carboxylic acid dissociate to an extent in water to yield hydrogen ions. The pH of solutions of carboxylic acids is therefore less than 7.0. Many insoluble carboxylic acids react rapidly with aqueous solutions containing a chemical base and dissolve as the neutralization generates a soluble salt. Carboxylic acids in aqueous solution and liquid or molten carboxylic acids can react with active metals to form gaseous hydrogen and a metal salt. Such reactions occur in principle for solid carboxylic acids as well, but are slow if the solid acid remains dry.
化学と産業
用途と製造
General Manufacturing InformationBenzoic acid, 3-methyl-4-nitro-: ACTIVE
応用分野
用途有機合成原料。
説明In organic synthesis, 3-Methyl-4-nitrobenzoic acid (abbreviated as MNBA) is the fine chemical product that adds value is higher; many critical organic products are obtained for raw material can synthesize further with it, as 4-chloro-quinazoline-6-ethyl formate, 2-n-propyl-4-methyl-6-carboxy benzimidazole, 4-methyl-2-ethyl-1H-benzoglyoxaline-6-methyl-formiate, 3,4-dihydro-4-quinazoline is with-6-formic acid, 4-aminophenyl-1,3-dioctyl phthalate, 4-Amino-3-methylbenzoic acid methyl esters, 4-nitrophenyl-1,3-dioctyl phthalate etc. In medicine, it is an essential intermediate in the synthesis of telmisartan (via esterification, reduction, butyrylation, nitration, reduction and cyclization), which is used to treat essential hypertension. Telmisartan is a drug belonging to the group of antagonists of angiotensin II receptors. The active ingredient telmisartan counteracts the effect of angiotensin II, allowing the arteries to relax, thereby reducing blood pressure. As a precursor, pharmaceutical researchers have also synthesized anti-cancer substances and AIDS drugs with MNBA[1].
使用3-Methyl-4-nitrobenzoic Acid is used as a reagent in the synthesis of influenza neuraminidase inhibitors with pyrrolidinobenzoic acid scaffold containing lipophilic side chains.
一般的な説明Needles or off white powder.
上流・下流製品情報
上流原料
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