2-アセチル-2-フェニルアセトニトリル

Alpha-phenylacetoacetonitrile

HCID 20547CAS 4468-48-8
部分構造検索類似構造を探す

基本情報

標準SMILES
CC(=O)C(C#N)c1ccccc1
InChIKey
KHNWFTMUBKJWRZ-UHFFFAOYSA-N
分子式
C10H9NO
平均分子量
159.18 g/mol
単同位体質量
159.06841391

名称と識別子

優先名称
Alpha-phenylacetoacetonitrile
IUPAC
3-oxo-2-phenylbutanenitrile
現地名
2-アセチル-2-フェニルアセトニトリル
英語名
2-Phenylacetoacetonitrile
分子式
C10H9NO
分子量
159.19

名称と別名

alpha-PhenylacetoacetonitrileRefChem:1110722-Phenylacetoacetonitrile4468-48-83-Oxo-2-phenylbutanenitrilealpha-AcetylphenylacetonitrileAcetonitrile, phenylacetoUSAF PE-1Acetoacetonitrile, 2-phenyl-a-acetylphenylacetonitrile1-Cyano-1-phenyl-2-propanoneBenzeneacetonitrile, alpha-acetyl-
名称をさらに表示
α-アセチルベンジルシアニドα-アセチルベンゼンアセトニトリルα-フェニルアセトアセトニトリル2-フェニル-3-オキソブタンニトリル2-アセチル-2-フェニルエタンニトリル3-オキソ-2-フェニルブチロニトリル2-アセチル-2-フェニルアセトニトリル２アセチルフエニルアセトニトリルα-セチルフェニルアセトニトリルα-ｱｾﾁﾙﾌｪﾆﾙｱｾﾄﾆﾄﾘﾙα-Acetylphenylacetonitrile2-Phenyl-3-oxobutanenitrile3-OXO-2-PHENYLBUTYRONITRILEA-ACETYL BENZENEACETONITRIDE2-OXO-1-PHENYLPROPYL CYANIDEBENZENEACETONITRILE, -ACETYL-2-acetyl-2-phenyl-acetonitril
120065-76-12-Acetyl-2-phenylacetonitrileNSC 25183ACETONITRILE, 2-ACETYL-2-PHENYL-Benzeneacetonitrile, .alpha.-acetyl-NSC 11777NSC 55206.alpha.-Phenylacetoacetonitrile

データベース識別子

CAS
4468-48-8
PubChem CID
20547
DTXSID
DTXSID70863402
UNII
302PX39407
EC Number
224-737-4
Nikkaji
J30.662B

物性

構造計算による物性

XLogP
1.5
極性表面積
40.9 Ų
水素結合供与体数
0
水素結合受容体数
2
回転可能結合数
2
重原子数
12

物理化学的性質

融点
92 · 92-94 °C(lit.)
沸点
284.68 °C · 284.68°C (rough estimate)
比重(密度)
1.1202 · 1.1202 (rough estimate)
屈折率
1.546 · 1.5460 (estimate)
貯蔵温度
-20 °C · -20°C Freezer
溶解性
30 mg/ml; · DMF: 30 mg/ml; DMF:PBS (pH 7.2); (1:7): 0.12 mg/ml; DMSO: 25 mg/ml; Ethanol: 15 mg/ml

化学的性質

化学的特性Light Yellow Solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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

Regulatory Information · 1 件

List I Chemical: A chemical specified by regulation that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance. (21 eCFR 1310.02)

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

法規制情報

Regulatory Information · 1 件

List I Chemical: A chemical specified by regulation that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance. (21 eCFR 1310.02)

安全データ

wgk
3
tsca
TSCA listed
rtecs
AL7708000
ridadr
UN 3439 6.1/PG 3
毒性
LD50 ipr-mus: 200 mg/kg NTIS** AD277-689
hs_code
2926907090

化学と産業

用途と製造

DEA Listed Chemicals · 2 件

Alpha-phenylacetoacetonitrile and its salts, optical isomers, and salts of optical isomers (APAAN)

A chemical specified by regulation that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance. (21 eCFR 1310.02)

General Manufacturing InformationBenzeneacetonitrile, .alpha.-acetyl-: INACTIVE

応用分野

使用2-Phenylacetoacetonitrile is an analytical reference standard categorized as a precursor in the synthesis of amphetamines.This product is intended for research and forensic applications.

上流・下流製品情報

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