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2-メチルベンゼンカルボアミド

2-Methylbenzamide

HCID 10704
ノート反応

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基本情報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
部分構造検索類似構造を探す

基本情報

CAS
527-85-5
標準SMILES
Cc1ccccc1C(N)=O
InChIKey
XXUNIGZDNWWYED-UHFFFAOYSA-N
分子式
C8H9NO
平均分子量
135.16 g/mol
単同位体質量
135.06841391

名称と識別子

優先名称
2-Methylbenzamide
IUPAC
2-methylbenzamide
現地名
2-メチルベンゼンカルボアミド
英語名
O-TOLUAMIDE
分子式
C8H9NO
分子量
135.16

名称と別名

2-METHYLBENZAMIDEo-Toluamide527-85-5o-Methylbenzamideo-Toluic amideDTXSID602556913WGF92B0HNSC-2169DTXCID905569RefChem:167313208-427-6Benzamide, 2-methyl-
名称をさらに表示
o-トルアミドo-トルエンアミド2-メチルベンゼンカルボアミド2-メチルベンズアミドo-Toluene amide2-methyl-benzamidFormyl-o-toluidine
o-Tolylamide2-BroMo-4-fluoro-MFCD00007982toluamide1262396-02-02-methyl-benzamide2-Toluamideortho-toluamide

データベース識別子

CAS
527-85-5
PubChem CID
10704
DTXSID
DTXSID6025569
ChEMBL
CHEMBL1489405
UNII
13WGF92B0H
EC Number
208-427-6
Nikkaji
J6.672I

物性

構造計算による物性補完中

XLogP
0.8
極性表面積
43.1 Ų
水素結合供与体数
1
水素結合受容体数
1
回転可能結合数
1
重原子数
10
形式電荷
0
複雑度
133

実験および物理化学的性質

Solubilityless than 1 mg/mL at 72 °F (NTP, 1992)
Melting Point291 to 297 °F (NTP, 1992)
Vapor Pressure0.000319 [mmHg]
Physical Description · 2 件

2-methylbenzamide is a white powder. (NTP, 1992)

Solid; [Merck Index] Off-white powder; [Sigma-Aldrich MSDS]

物理化学的性質

融点
141 · 141-142 °C (lit.)
沸点
248.86 °C · 248.86°C (rough estimate)
比重(密度)
1.086 · 1.086
屈折率
1.5589 · 1.5589 (estimate)
貯蔵温度
Sealed in dry,Room Temperature
溶解性
アルコール: 非常に溶けやすい(lit.)
酸解離定数(Pka)
16.01 · 16.01±0.50(Predicted)
Merck
13 · 13,9606
InChI
1S/C8H9NO/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H2,9,10)
InChIKey
XXUNIGZDNWWYED-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 · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.;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

Fire HazardsFlash point data for this chemical are not available, however it is probably combustible. (NTP, 1992)
Health HazardsACUTE/CHRONIC HAZARDS: This compound may react violently if exposed to open flame; it should be isolated from all sources of ignition. (NTP, 1992)
Hazards SummaryExplosive; [Merck Index] May cause irritation; Harmful by ingestion; [Sigma-Aldrich MSDS] See alpha-Phenylacetamide.
Reactive GroupAmides and Imides
Reactivity Profile · 1 件

2-METHYLBENZAMIDE is an amide. Amides/imides react with azo and diazo compounds to generate toxic gases. Flammable gases are formed by the reaction of organic amides/imides with strong reducing agents. Amides are very weak bases (weaker than water). Imides are less basic yet and in fact react with strong bases to form salts. That is, they can react as acids. Mixing amides with dehydrating agents such as P2O5 or SOCl2 generates the corresponding nitrile. The combustion of these compounds generates mixed oxides of nitrogen (NOx).

Air and Water Reactions

化学と産業

用途と製造

General Manufacturing InformationBenzamide, 2-methyl-: INACTIVE

応用分野

使用2-Methylbenzamide (o-Toluamide) has been used in total synthesis of phenolic protoberberine alkaloid, cerasonine.

一般的な説明White powder.

調製方法

純化方法Crystallise o-toluamide from hot water (10mL/g) and dry in air. [Noller Org Synth Coll Vol II 586 1943, Beilstein 9 H 465, 9 II 319, 9 III 2304.]

上流・下流製品情報

上流原料

2-methylbenzoyl bromideBenzaldehyde, 2-methyl-, oximeo-トルイル酸carbon monoxide2-ヨードトルエン2-エチルトルエンo-トルニトリルo-キシリル シアニドo-トルアルデヒド

下流製品

2-メチル-3,5-ジニトロ安息香酸

関連反応

12 件
反応記録を作成
HRID 125617 の反応式
HRID 125617反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 305564 の反応式
HRID 305564反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 479492 の反応式
HRID 479492反応物としてuspto-grants-2003_11
HRID 617640 の反応式
HRID 617640反応物としてuspto-grants-1999_09
HRID 673952 の反応式
HRID 673952反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (3/10)
HRID 825153 の反応式
HRID 825153反応物としてTest data from https://doi.org/10.1039/C8SC04228D
HRID 1167347 の反応式
HRID 1167347反応物としてuspto-grants-2003_09
HRID 1203512 の反応式
HRID 1203512生成物として反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (5/10)
1 / 2 ページ

化合物ノート

読み込み中…

このページの内容基本情報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
SMILES
Cc1ccccc1C(N)=O
CAS データベース
527 · 527-85-5
EPAの化学物質情報
o-Toluamide (527-85-5)
Insoluble in water.
Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全と保護具

Fire FightingFires involving this compound can be extinguished using 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.;SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.;INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing.;INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)

Nonfire Spill Response · 1 件

SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, you should dampen the solid spill material with alcohol, then transfer the dampened material to a suitable container. Use absorbent paper dampened with alcohol 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 alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminate area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.;STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992)

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
2924297099
risk_code
22
hazard_code
Xn
Hazard Classifications
Acute Tox. 4 Oral
ストレージクラス
11 - Combustible Solids
ラファヌサム酸
2-メチルベンジルアルコール
2-メチルベンジルアミン

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