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2-メチル-6-ニトロ安息香酸

6-Methyl-2-nitrobenzoic acid

HCID 16097
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基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
13506-76-8
標準SMILES
Cc1cccc([N+](=O)[O-])c1C(=O)O
InChIKey
CCXSGQZMYLXTOI-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

2-methyl-6-nitrobenzoic acid appears as pale yellow needles or tan powder. (NTP, 1992)

名称と識別子

優先名称
6-Methyl-2-nitrobenzoic acid
IUPAC
2-methyl-6-nitrobenzoic acid
現地名
2-メチル-6-ニトロ安息香酸
英語名
2-Methyl-6-nitrobenzoic acid
分子式
C8H7NO4
分子量
181.15

名称と別名

2-METHYL-6-NITROBENZOIC ACID13506-76-86-Nitro-o-toluic acid6-Methyl-2-nitrobenzoic acidBenzoic acid, 2-methyl-6-nitro-o-Toluic acid, 6-nitro-DTXSID7025639EINECS 236-833-3JM85Y56DX1DTXCID205639METHYL-6-NITROBENZOIC ACID, 2-RefChem:543836
名称をさらに表示
2-メチル-6-ニトロ安息香酸6-ニトロ-2-メチル安息香酸2-ニトロ-6-メチル安息香酸6-ニトロ-o-トルイル酸RARECHEM AL BO 0232Methyl-6-nitrobenzoic2-Carboxy-3-nitrotoluene2-Methyl-6-nitrobenzoicAci6-Nitro-2-methylbenzoic acid2-Methyl-6-nitrobenzonic acid
236-833-32-methyl-6-nitro-benzoic acidMFCD000072672-Nitro-6-methylbenzoic acid2-methyl-nitrobenzoic acidMLS002152875SMR0012244902-methyl-6-nitrobenzoicacid

データベース識別子

CAS
13506-76-8
PubChem CID
16097
DTXSID
DTXSID7025639
ChEMBL
CHEMBL1300395
UNII
JM85Y56DX1
EC Number
236-833-3
Nikkaji
J135.795F

物性

構造計算による物性補完中

XLogP
0.8
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

Solubilityless than 1 mg/mL at 68 °F (NTP, 1992)
Melting Point309 to 313 °F (NTP, 1992)
Physical Description2-methyl-6-nitrobenzoic acid appears as pale yellow needles or tan powder. (NTP, 1992)

物理化学的性質

融点
153 · 153-157 °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
DMSO、メタノール
外見
個体
酸解離定数(Pka)
1 · pK1:1.87 (25°C)
色
ペールイエロー
BRN
2050804 · 2050804
InChI
InChI=1S/C8H7NO4/c1-5-3-2-4-6(9(12)13)7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
CCXSGQZMYLXTOI-UHFFFAOYSA-N

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 · 4 件

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 8 reports by companies from 5 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 · 1 件

2-METHYL-6-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

応用分野 · 3 件

用途有機合成原料。

使用2-Methyl-nitrobenzoic acid acts as herbicide due to the anthranilic acid moiety within the substructure.

一般的な説明Pale yellow needles or tan powder.

上流・下流製品情報

上流原料

2,3-ジメチルニトロベンゼンエタノール水酸化ナトリウム酸素

下流製品

2-ブロモ-3-ニトロトルエン6-アミノ-o-トルイル酸二(メトキシ酢酸)無水物2-クロロ-3-ニトロトルエン

関連反応

34 件
反応記録を作成
HRID 69309 の反応式
HRID 69309生成物としてuspto-grants-2014_09
HRID 133103 の反応式
HRID 133103反応物としてuspto-grants-2008_06
HRID 215996 の反応式
HRID 215996生成物としてuspto-grants-2012_06
HRID 307910 の反応式
HRID 307910反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 483753 の反応式
HRID 483753反応物としてuspto-grants-1993_07
HRID 530272 の反応式
HRID 530272生成物としてuspto-grants-2016_05
HRID 557236 の反応式
HRID 557236生成物としてuspto-grants-2011_11
HRID 631886 の反応式
HRID 631886反応物としてuspto-grants-2016_04
1 / 5 ページ

化合物ノート

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このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
その他の操作
ノートを作成反応を作成見積依頼を出す
SMILES
C(O)(=O)C1=C([N+]([O-])=O)C=CC=C1C
CAS データベース
13506 · 13506-76-8(CAS DataBase Reference)
EPAの化学物質情報
2 · 2-Methyl-6-nitrobenzoic acid (13506-76-8)

化学的性質

化学的特性light orange to yellow-brown crystalline powder

Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全と保護具

Fire FightingFires involving this chemical can be controlled with a dry chemical, carbon dioxide, or Halon extinguisher. (NTP, 1992)
First Aid · 1 件

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 件

SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Personal Protective Equipment (PPE) · 1 件

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

安全データ

wgk
3
hs_code
29163990
risk_code
36/37/38-20/21/22
hazard_code
Xn
safety_code
22-24/25
ストレージクラス
11 - Combustible Solids