5'-ブロモ-2'-ヒドロキシプロピオフェノン

5'-ブロモ-2'-ヒドロキシプロピオフェノン · 5‘-Bromo-2’-hydroxypropiophene · 5'-Bromo-2'-hydroxypropiophenone · 5'-Bromo-2'-hydroxypropiophenone >5'-Bromo-2'-hydroxypropiophenone 97 · 1-(5-bromo-2-hydroxyphenyl)-1-propanone · 1-Propanone, 1-(5-bromo-2-hydroxyphenyl)- · 5′-Bromo-2′-hydroxypropiophenone, CAS 17764-93-1 · 1-(5-Bromo-2-hydroxyphenyl)propan-1-one - [B93501]

https://huagongshe.com/ja/chemical/736409

識別子と物理属性

CAS No.	17764-93-1
分子式	C9H9BrO2
平均分子量	229.07 g/mol
単同位体質量	227.97859163 g/mol
SMILES	CCC(=O)c1cc(Br)ccc1O
InChIKey	NDXLYRKTHTZXRC-UHFFFAOYSA-N
PubChem CID	736409
EC No.	626-337-9
DTXSID	DTXSID70938967
現地名	5'-ブロモ-2'-ヒドロキシプロピオフェノン

化学・物理的性質

XLogP	3.2
極性表面積	37.3
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
融点	78-79°C
沸点	156°C/21mmHg(lit.)
密度	1.506±0.06 g/cm3(Predicted)
貯蔵条件	RT, stored under nitrogen
pKa（酸解離定数）	7.68±0.48(Predicted)
外観・状態	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

安全性と法規制

GHS 分類	DangerH301 (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.
Hazard Classes and Categories	Acute Tox. 3 (97.6%)
水環境危害等級（WGK）	3
輸送番号（UN）	UN 2811 6.1/PG 3
税関コード	2914500090
危険文句（R）	22
危険表示	Xn
危険等級	Acute Tox. 3 Oral
貯蔵分類	6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

製法・合成法

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%).