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3-メチル-6-ニトロ安息香酸

5-Methyl-2-nitrobenzoic acid

HCID 18371
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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
3113-72-2
標準SMILES
Cc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIKey
QRRSIFNWHCKMSW-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

Crystals or very light yellow solid. (NTP, 1992)

名称と識別子

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

名称と別名

5-Methyl-2-nitrobenzoic acid3113-72-22-Nitro-5-methylbenzoic acidBenzoic acid, 5-methyl-2-nitro-3-Methyl-6-nitrobenzoic acid6-Nitro-m-toluic acidm-Toluic acid, 6-nitro-EINECS 221-481-5NSC 38067UNII-M9473083XHNSC-38067M9473083XH
名称をさらに表示
6-ニトロ-m-トルイル酸2-ニトロ-5-メチル安息香酸5-メチル-2-ニトロ安息香酸3-メチル-6-ニトロ安息香酸RMA-76Fluralaner-0295-Methyl-2-nitrobenz6-nitro-p-toluic acidFluralaner Impurity 505-Methyl-2-nitrobenzoic6-NITRO-M-TOLUYLIC ACID5-methyl-2-nitro-benzoicaci
DTXSID1025643METHYL-2-NITROBENZOIC ACID, 5-RefChem:103124DTXCID105643221-481-5InChI=1/C8H7NO4/c1-5-2-3-7(9(12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11QRRSIFNWHCKMSW-UHFFFAOYSA-NMFCD00007368

データベース識別子

CAS
3113-72-2
PubChem CID
18371
DTXSID
DTXSID1025643
UNII
M9473083XH
EC Number
221-481-5
Nikkaji
J897D

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

LogP1.63
Solubilityless than 1 mg/mL at 70 °F (NTP, 1992)
Melting Point273 to 277 °F (NTP, 1992)
Physical DescriptionCrystals or very light yellow solid. (NTP, 1992)

物理化学的性質

融点
134 · 134-136 °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
外見
粉末または結晶性粉末
酸解離定数(Pka)
2.21 · 2.21±0.25(Predicted)
色
白から黄色
水溶解度
4.7 g/L · 4.7g/L(20℃)
BRN
1959031 · 1959031
安定性
安定。強力な酸化剤とは相容れない。
InChI
InChI=1S/C8H7NO4/c1-5-2-3-7(9(12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)

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

H302 (22.2%): Harmful if swallowed [Warning Acute toxicity, oral]

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 9 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

5-METHYL-2-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, 5-methyl-2-nitro-: INACTIVE

応用分野

使用5-Methyl-2-nitrobenzoic acid is used in the preparation of methyl-N-(5-methyl-2-nitrophenyl) carbamate.

一般的な説明Crystals or very light yellow solid.

上流・下流製品情報

上流原料

Benzoic acid, 3-methyl-2,6-dinitro-3-メチル-2-ニトロ安息香酸3-メチル-4-ニトロ安息香酸m-トルイル酸

下流製品

2-ヨード-5-メチル安息香酸2-アミノ-5-メチルベンズアミド2-アミノ-5-メチルベンゾニトリル1-(5-Bromomethyl-2-nitro-phenyl)-ethanone5-メチル-2-ニトロベンジルアルコール(2-Bromomethyl)-4-methyl-1-nitrobenzene

関連反応

56 件
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HRID 12126反応物としてuspto-grants-2010_06
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HRID 44235 の反応式
HRID 44235反応物としてuspto-grants-2013_09
HRID 156061 の反応式
HRID 156061反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 221314 の反応式
HRID 221314反応物としてuspto-grants-2012_06
HRID 274590 の反応式
HRID 274590反応物としてuspto-grants-1995_02
HRID 346582 の反応式
HRID 346582反応物としてuspto-grants-2007_02
HRID 383402 の反応式
HRID 383402反応物としてuspto-grants-2013_02
1 / 7 ページ

化合物ノート

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ノートを作成反応を作成見積依頼を出す
InChIKey
QRRSIFNWHCKMSW-UHFFFAOYSA-N
SMILES
C(O)(=O)C1=CC(C)=CC=C1[N+]([O-])=O
CAS データベース
3113 · 3113-72-2(CAS DataBase Reference)
EPAの化学物質情報
5 · 5-Methyl-2-nitrobenzoic acid (3113-72-2)

化学的性質

化学的特性off-white crystalline powder

Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesAcute Tox. 4 (22.2%)

安全と保護具

Fire FightingFires involving this compound 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
tsca
TSCA listed
hs_code
29163990
risk_code
36/37/38
hazard_code
Xi
safety_code
26-36/37/39-37
ストレージクラス
11 - Combustible Solids