5'-ブロモ-2'-ヒドロキシプロピオフェノン

1-(5-Bromo-2-hydroxyphenyl)propan-1-one

HCID 736409CAS 17764-93-1

部分構造検索類似構造を探す

基本情報

標準SMILES: CCC(=O)c1cc(Br)ccc1O
InChIKey: NDXLYRKTHTZXRC-UHFFFAOYSA-N
分子式: C9H9BrO2
平均分子量: 229.07 g/mol
単同位体質量: 227.97859163

名称と識別子

優先名称: 1-(5-Bromo-2-hydroxyphenyl)propan-1-one
IUPAC: 1-(5-bromo-2-hydroxyphenyl)propan-1-one
現地名: 5'-ブロモ-2'-ヒドロキシプロピオフェノン
英語名: 5'-Bromo-2'-hydroxypropiophenone 97
分子式: C9H9BrO2
分子量: 229.07

名称と別名

1-(5-bromo-2-hydroxyphenyl)propan-1-one1-(5-bromo-2-hydroxyphenyl)-1-propanoneDTXSID70938967RefChem:426245DTXCID50136748217764-93-15'-Bromo-2'-hydroxypropiophenoneMFCD002185771-Propanone, 1-(5-bromo-2-hydroxyphenyl)-4-Bromo-2-propanoylphenol5-bromo-2-hydroxypropiophenone5/'-BROMO-2/'-HYDROXYPROPIOPHENONE 97

名称をさらに表示

5'-ブロモ-2'-ヒドロキシプロピオフェノン5‘-Bromo-2’-hydroxypropiophene5'-Bromo-2'-hydroxypropiophenone >5'-Bromo-2'-hydroxypropiophenone 975′-Bromo-2′-hydroxypropiophenone, CAS 17764-93-11-(5-Bromo-2-hydroxyphenyl)propan-1-one - [B93501]JRH-01104, 1-(5-Bromo-2-hydroxyphenyl)propan-1-one, 97%

5'-Bromo-2'-hydroxypropiophenone, 97%1-Propanone,1-(5-bromo-2-hydroxyphenyl)-1-(5-bromanyl-2-oxidanyl-phenyl)propan-1-oneSCHEMBL2375910SCHEMBL11468209NDXLYRKTHTZXRC-UHFFFAOYSA-N5''-Bromo-2''-hydroxypropiophenoneAKOS001044564

データベース識別子

CAS: 17764-93-1
PubChem CID: 736409
DTXSID: DTXSID70938967
EC Number: 626-337-9
Nikkaji: J2.228.292A

物性

構造計算による物性

XLogP: 3.2
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 170

物理化学的性質

融点: 78 · 78-79°C
沸点: 156 °C/21mmHg · 156°C/21mmHg(lit.)
比重(密度): 1.506 · 1.506±0.06 g/cm3(Predicted)
貯蔵温度: RT, stored under nitrogen
酸解離定数(Pka): 7.68 · 7.68±0.48(Predicted)
外見: powder to crystal
色: White to Light yellow to Light orange
InChI: 1S/C9H9BrO2/c1-2-8(11)7-5-6(10)3-4-9(7)12/h3-5,12H,2H2,1H3
InChIKey: NDXLYRKTHTZXRC-UHFFFAOYSA-N
SMILES: CCC(=O)c1cc(Br)ccc1O

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (97.6%)

安全データ

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 2914500090
risk_code: 22
hazard_code: Xn
Hazard Classifications: Acute Tox. 3 Oral
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

調製方法 · 1 件

製造方法Preparation by Fries rearrangement of 4-bromophenyl propionate with aluminium chloride at 165° for 1 h (97%), at 150–160° for 30 min or at 120° for 30–40 min (80%) Preparation by bromination of o-hydroxypropiophenone with bromine in 80% aqueous acetic acid at r.t. (66%) Also obtained by acylation of p-bromophenol with propionic acid in the presence of boron trifluoride in a sealed tube at 120° for 1 h (59%).