3-ベンジリデン-2,4-ペンタンジオン

2,4-Pentanedione, 3-(phenylmethylene)-

HCID 95782

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 4335-90-4
標準SMILES: CC(=O)C(=Cc1ccccc1)C(C)=O
InChIKey: NYRGMNMVISROGJ-UHFFFAOYSA-N
分子式: C12H12O2
平均分子量: 188.22 g/mol
単同位体質量: 188.08372962

名称と識別子

優先名称: 2,4-Pentanedione, 3-(phenylmethylene)-
IUPAC: 3-benzylidenepentane-2,4-dione
現地名: 3-ベンジリデン-2,4-ペンタンジオン
英語名: 3-Benzylidene-2,4-pentanedione
分子式: C12H12O2
分子量: 188.22

名称と別名

BenzalacetylacetoneBenzylidene acetylacetone3-Benzylideneacetylacetone2,4-Pentanedione, 3-(phenylmethylene)-1,1-Diacetyl-2-phenylethylene(2,2-Diacetylvinyl)benzene2-Acetyl-1-phenyl but-1-en-3-one3-Benzylidene acetylacetone2,4-Pentanedione, 3-benzylidene-NSC 351403-(Phenylmethylene)pentane-2,4-dioneEINECS 224-382-5

名称をさらに表示

3-ベンジリデン-2,4-ペンタンジオン3-(ベンジリデン)-2,4-ペンタンジオン3-ベンジリデンペンタン-2,4-ジオン3-benzylidene-4-pentanedione(2-benzylidene)acetylacetone3-Benzylidine-2,4-pentanedione3-Benzylidenepentane-2,4-Dione

BRN 0972849AI3-07406DTXSID30634194-07-00-02355 (Beilstein Handbook Reference)RefChem:443969DTXCID5040259224-382-53-Benzylidene-2,4-pentanedione

データベース識別子

CAS: 4335-90-4
PubChem CID: 95782
DTXSID: DTXSID3063419
EC Number: 224-382-5
Nikkaji: J65.576G

物性

構造計算による物性

XLogP: 1.6
極性表面積: 34.1 Å²
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: 3
重原子数: 14
形式電荷: 0
複雑度: 241

実験および物理化学的性質

LogP1.59

物理化学的性質

融点: 169 °C · 169 °C
沸点: 185 · 185-188 °C/15 mmHg (lit.)
比重(密度): 1.081 g/mL · 1.081 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.583(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: 2 · Storage temp. 2-8°C
外見: liquid
比重: 1.081 · 1.081
BRN: 972849 · 972849
InChI: 1S/C12H12O2/c1-9(13)12(10(2)14)8-11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKey: NYRGMNMVISROGJ-UHFFFAOYSA-N
SMILES: CC(=O)\C(=C\c1ccccc1)C(C)=O
CAS データベース: 4335 · 4335-90-4(CAS DataBase Reference)
EPAの化学物質情報: 2 · 2,4-Pentanedione, 3-(phenylmethylene)- (4335-90-4)

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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: SA1930000
毒性: mouse,LD50,intravenous,56mg/kg (56mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#08898,
hs_code: 2914390090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing Information2,4-Pentanedione, 3-(phenylmethylene)-: INACTIVE

応用分野 · 3 件

用途有機合成原料。

使用3-Benzylidene-2,4-pentanedione may be used in the preparation of:Five membered cyclic oxyphosphoranes by reacting with phosphonite esters.5-Hydroxy-N-substituted-2H-pyrrol-2-ones by reacting with alkyl isocyanides.3-Benzylidene-2,4-bis (trimethylsilyloxy)-1,4-pentadiene via trimethylsilylation.

一般的な説明3-Benzylidene-2,4-pentanedione (BPD) can be prepared by reacting benzaldehyde with 2,4-pentanedione in the presence of a base.