基本情報
- 標準SMILES
NC(=O)Cc1ccccc1- InChIKey
LSBDFXRDZJMBSC-UHFFFAOYSA-N- 分子式
- C8H9NO
- 平均分子量
- 135.16 g/mol
- 単同位体質量
- 135.06841391
概要
2-phenylacetamide is a monocarboxylic acid amide that is acetamide substituted by a phenyl group at position 2. It has a role as a mouse metabolite. It is functionally related to a phenylacetic acid.
名称と識別子
- 優先名称
- Benzeneacetamide
- IUPAC
- 2-phenylacetamide
- 現地名
- 2-フェニルアセトアミド
- 英語名
- 2-Phenylacetamide
- 分子式
- C8H9NO
- 分子量
- 135.16
名称と別名
名称をさらに表示
データベース識別子
- CAS
103-81-1- PubChem CID
- 7680
- DTXSID
DTXSID1059282- ChEMBL
CHEMBL347645- ChEBI
CHEBI:16562- UNII
- 5R219M9TJF
- EC Number
- 203-147-0
- Nikkaji
- J55.331J
物性
構造計算による物性
- XLogP
- 0.5
- 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
- 2
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 116
実験および物理化学的性質
Physical Description
Solid; [Merck Index]
Solid
物理化学的性質
- 融点
- 156 °C · 156 °C
- 沸点
- 280 · 280-290 °C (dec.)
- 比重(密度)
- 1.1031 · 1.1031 (rough estimate)
- 屈折率
- 1.5589 · 1.5589 (estimate)
- 貯蔵温度
- Refrigerator
- 溶解性
- メタノールに可溶。
- 酸解離定数(Pka)
- 16.21 · 16.21±0.40(Predicted)
- 外見
- 個体
- 色
- プレートまたはリーフレット
- Merck
- 14 · 14,7266
- InChI
- InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
- InChIKey
- LSBDFXRDZJMBSC-UHFFFAOYSA-N
- SMILES
- C1(CC(N)=O)=CC=CC=C1
- CAS データベース
- 103 · 103-81-1(CAS DataBase Reference)
- NISTの化学物質情報
- Benzeneacetamide(103-81-1)
- EPAの化学物質情報
- Benzeneacetamide (103-81-1)
化学的性質
化学的特性2-Phenylacetamide, also known as alpha-toluamide or benzeneacetamide, belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids. Pure crystals are plate shaped and colorless to white. soluble in hot water, ethanol, slightly soluble in cold water, ether and benzene.
安全と法規制
GHS分類
GHS Classification
Warning
H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
安全データ
- tsca
- TSCA listed
- rtecs
- AC7705000
- 毒性
- LD50 ipr-mus: 430 mg/kg PCJOAU 10,579,76
- hs_code
- 29242990
- risk_code
- 22-36
- 化審法
- (9)-1200
- hazard_code
- Xi
- safety_code
- 22-24/25-60-36-26
- hazard_class
- IRRITANT
化学と産業
用途と製造
応用分野
使用In agriculture, 2-Phenylacetamid can be used in the production of many important intermediates of pesticides, such as carbamine. In the field of dyes: it can react with some monomers with color to produce some important raw materials for blue and purple dyes. In the field of fragrances, it can be used as an important raw material for the synthesis of certain spices and flavors. 2-Phenylacetamide can also be used in the synthesis of organometallic, organic peroxide, organic peroxide ester, and other compounds, and can be used as a crosslinking agent for polymers, a film forming agent for coatings, a plasticizer for plastics, etc.
使用2-Phenylacetamide is used as a pharmaceutical intermediate in the production of penicillin G and phenobarbital, etc. It is also used in organic synthesis.
調製方法
製造方法Synthesis of 2-phenylacetamide: Add concentrated hydrochloric acid to phenylacetonitrile, stir to dissolve, and react at 50°C for half an hour. Then slowly add water under cooling to separate out crystals, filter after cooling, wash with ice water to obtain crude product. The crude product was washed with sodium carbonate solution, then washed with ice water, and dried to obtain purer phenylacetamide.
純化方法Crystallise the acetamide repeatedly from absolute EtOH, EtOAc (m 160-161o) or H2O (m 159-160o). Dry it in vacuo over P2O5. [Beilstein 9 H 347, 9 III 2193, 9 IV 1632.]
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: 2-phenylacetamide is a monocarboxylic acid amide that is acetamide substituted by a phenyl group at position 2. It has a role as a mouse metabolite. It derives from a phenylacetic acid.
関連反応
関連ノート
読み込み中…