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
名称をさらに表示
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
Collision Cross Section
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)
- 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,
安全と法規制
GHS分類
GHS Classification
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
Commission Regulation No 844/2012
3-Acetamidophenol: Does not have an individual approval but may be used under an appropriate group standard
Reactivity Profile
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
First Aid
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
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.
Personal Protective Equipment (PPE)
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
- 29242995
- 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
化学と産業
薬理情報
用途と製造
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
下流製品
サプライヤー50 社
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
関連ノート
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