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3'-ヒドロキシアセトアニリド

3-Hydroxyacetanilide

HCID 12124
ノートを作成反応を作成見積依頼を出す
印刷プレビュー
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
部分構造検索類似構造を探す

基本情報

CAS
621-42-1
標準SMILES
CC(=O)Nc1cccc(O)c1
InChIKey
QLNWXBAGRTUKKI-UHFFFAOYSA-N
分子式
C8H9NO2
平均分子量
151.16 g/mol
単同位体質量
151.06332853

概要

N-acetyl-m-aminophenol is a light gray solid. (NTP, 1992)

名称と識別子

優先名称
3-Hydroxyacetanilide
IUPAC
N-(3-hydroxyphenyl)acetamide
現地名
3'-ヒドロキシアセトアニリド
英語名
3-ACETAMIDOPHENOL
分子式
C8H9NO2
分子量
151.16

名称と別名

3-Hydroxyacetanilideacetyl-m-aminophenolRefChem:8111923-AcetamidophenolMetacetamolN-(3-Hydroxyphenyl)acetamide621-42-13'-Hydroxyacetanilidem-AcetamidophenolN-Acetyl-m-aminophenolPeditussAcetamide, N-(3-hydroxyphenyl)-
名称をさらに表示
3'-ヒドロキシアセトアニリドm-アセチルアミノフェノール3-(アセチルアミノ)フェノールメタセタモールペディツスリスタールN-(3-ヒドロキシフェニル)アセトアミドm-アセトアミノフェノールメタリドm-ヒドロキシアセトアニリド3-アセチルアミノフェノールm-(N-アセチルアミノ)フェノールペジツスピラパップm-アセトアミドフェノールm-(アセチルアミノ)フェノール3-アセタミドフェノ-ル3-アセトアミドフェノール3‐アセトアミドフェノールm-ヒドロキシアセトアニリNebsbs479BS 479
MetalidPyrapapRystal3-(Acetylamino)phenolM-HYDROXYACETANILIDEm-(Acetylamino)phenolBS 749Metacetamolum

データベース識別子

CAS
621-42-1
PubChem CID
12124
DTXSID
DTXSID3022089
ChEMBL
CHEMBL9419
ChEBI
CHEBI:76987
UNII
V942ZCN81H
EC Number
210-687-0
Nikkaji
J6.832B

物性

構造計算による物性

XLogP
0.7
極性表面積
49.3 Ų
水素結合供与体数
2
水素結合受容体数
2
回転可能結合数
1
重原子数
11
形式電荷
0
複雑度
147

実験および物理化学的性質

DrugsPharmaceutical
LogP0.73
Solubilityless than 1 mg/mL at 72 °F (NTP, 1992)
Melting Point406 °F (NTP, 1992)
Physical DescriptionN-acetyl-m-aminophenol is a light gray solid. (NTP, 1992)
Collision Cross Section · 3 件

129.8 Ų [M+H]+ [CCS Type: TW; Method: Major Mix IMS/Tof Calibration Kit (Waters)]

137.29 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

130.6 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

物理化学的性質

融点
145 · 145-148 °C(lit.)
沸点
273.17 °C · 273.17°C (rough estimate)
比重(密度)
1.249 · 1.249
屈折率
1.581 · 1.5810 (estimate)
貯蔵温度
Keep in dark place,Inert atmosphere,Room temperature
溶解性
クロロホルム(微量)、DMSO(微量)、メタノール
酸解離定数(Pka)

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 46 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

Regulatory Information · 2 件

Commission Regulation No 844/2012

3-Acetamidophenol: Does not have an individual approval but may be used under an appropriate group standard

DOT LabelPoison
Fire HazardsFlash point data for this compound are not available. It is probably combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin, eyes and mucous membranes.
Reactive GroupAmides and Imides
Reactivity Profile · 1 件

Phenols do not behave as organic alcohols, as one might guess from the presence of a hydroxyl (-OH) group in their structure. Instead, they react as weak organic acids. Phenols and cresols are much weaker as acids than common carboxylic acids (phenol has pKa = 9.88). These materials are incompatible with strong reducing substances such as hydrides, nitrides, alkali metals, and sulfides. Flammable gas (H2) is often generated, and the heat of the reaction may ignite the gas. Heat is also generated by the acid-base reaction between phenols and bases. Phenols are sulfonated very readily (for example, by concentrated sulfuric acid at room temperature). The reactions generate heat. Phenols are also nitrated very rapidly, even by dilute nitric acid. Nitrated phenols often explode when heated. Many of them form metal salts that tend toward detonation by rather mild shock. Flammable gases are formed by the reaction of organic amides with strong reducing agents. Amides are very weak bases (weaker than water). 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).

化学と産業

薬理情報

MeSH Pharmacological ClassificationCompounds capable of relieving pain without the loss of CONSCIOUSNESS.

用途と製造

General Manufacturing InformationAcetamide, N-(3-hydroxyphenyl)-: ACTIVE

応用分野

一般的な説明Light gray solid.

調製方法

純化方法Recrystallise the phenol from water. The 3,5-dinitrobenzamide complex gives orange-yellow crystals from hot H2O and has m 212o. [Beilstein 13 H 415, 13 I 132, 13 II 213, 13 III 950, 13 IV 977.]

上流・下流製品情報

上流原料

3′-アセトキシアセトアニリド3エチニルフェノールアセトニトリル3-アミノフェノール3'-アミノアセトアニリド3'-ヒドロキシアセトフェノン無水酢酸酢酸

関連反応

161 件
反応記録を作成
HRID 1826 の反応式
HRID 1826反応物としてuspto-grants-1998_03
HRID 1829 の反応式
HRID 1829反応物としてuspto-grants-1998_03
HRID 16284 の反応式
HRID 16284反応物としてuspto-grants-2010_06
HRID 26671 の反応式
HRID 26671反応物としてuspto-grants-1979_04
HRID 29028 の反応式
HRID 29028反応物としてuspto-grants-2008_09
HRID 35418 の反応式
HRID 35418生成物としてuspto-grants-1988_08
HRID 44641 の反応式
HRID 44641反応物としてuspto-grants-2013_09
HRID 55605 の反応式
HRID 55605反応物としてuspto-grants-1997_04
1 / 21 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
9.5 · 9.50±0.10(Predicted)
外見
結晶、結晶性粉末または針
色
オフホワイトから黄褐色またはライトグレー
PH
6 · 6-7 (H2O)(saturated solution)
BRN
907998 · 907998
InChI
1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)
InChIKey
QLNWXBAGRTUKKI-UHFFFAOYSA-N
SMILES
CC(=O)Nc1cccc(O)c1
CAS データベース
621 · 621-42-1(CAS DataBase Reference)
EPAの化学物質情報
3 · 3'-Hydroxyacetanilide (621-42-1)

化学的性質

化学的特性off-white to tan or light grey crystals,

Air and Water ReactionsWater insoluble.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全と保護具

Fire FightingFires involving this material 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

F
1-8
wgk
2
tsca
TSCA listed
rtecs
AE4100000
ridadr
2811
毒性
LD50 intraperitoneal in mouse: 1025mg/kg
hs_code
2924299090
risk_code
36/37/38
化審法
(3)-678
hazard_code
Xi,Xn
hazard_note
Irritant
safety_code
26-36
hazard_class
6.1(b)
packing_group
III
Hazard Classifications
Eye Irrit. 2Skin Irrit. 2
ストレージクラス
11 - Combustible Solids

下流製品

m-エトキシアニリン2-アミノ-4-メトキシ安息香酸3-アミノ-4-ニトロフェノール5-アミノ-2,4-ジ-TERT-ブチルフェノールN-(3-Hydroxy-4-nitrosophenyl)acetamide

補足説明

定義ChEBI: A derivative of phenol which has an acetamido substituent located meta to the phenolic -OH group. It is a non-toxic regioisomer of paracetamol with analgesic properties, but has never been marketed as a drug.