3'-ヒドロキシアセトアニリド

3-Hydroxyacetanilide

HCID 12124CAS 621-42-1

基本情報

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

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

化学的性質

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

安全と法規制

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).

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

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.]

サプライヤー50 社

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艾吉析科技(上海)有限公司17717235263 · [email protected]

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.

関連反応

161 件

関連ノート

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