2-Bromo-1-(4-hydroxyphenyl)ethanone (HCID 4964)

概要

electrochemical active reagent

名称と識別子

優先名称: 2-Bromo-1-(4-hydroxyphenyl)ethanone
IUPAC: 2-bromo-1-(4-hydroxyphenyl)ethanone
現地名: 4'-ヒドロキシ-α-ブロモアセトフェノン
英語名: 2-Bromo-4'-hydroxyacetophenone
分子式: C8H7BrO2
分子量: 215.04

名称と別名

2491-38-52-bromo-1-(4-hydroxyphenyl)ethanone2-Bromo-4-hydroxyacetophenoneEthanone, 2-bromo-1-(4-hydroxyphenyl)-Busan 90DTXSID40345766H0QU4I6BA1-(4-Hydroxyphenyl)-2-bromoethanoneDTXCID2014576RefChem:4665594-HBE2-BROMO-4'-HYDROXYACETOPHENONE

名称をさらに表示

4'-ヒドロキシ-α-ブロモアセトフェノンブサン904-(ブロモアセチル)フェノール4-ヒドロキシフェナシルブロミドα-ブロモ-4'-ヒドロキシアセトフェノン2-ブロモ-4'-ヒドロキシアセトフェノン臭化物2-ブロモ-4'-ヒドロキシアセトフェノンα-ブロモ-4′-ヒドロキシアセトフェノン4′-ヒドロキシ-α-ブロモアセトフェノン2-ブロモ-1-(4-ヒドロキシフェニル)エタン-1-オンブロモ-4-ヒドロキシアセトフェノン(1H-インドール-2-イル)[4-[3-(イソプロピルアミノ)-2-ピリジニル]ピペラジン-1-イル]ケトン2-[4-(1H-インドール-2-カルボニル)ピペラジン-1-イル]-N-(プロパン-2-イル)ピリジン-3-アミンBHAPBUSAN90BUSAN1130Butrol 1130SHP-1 Inhibitor II4-HYDROXYPHENACYL BR4-(Bromoacetyl)phenol(+)-alpha-isolupanine

4-Hydroxyphenacyl bromide2-Bromo-1-(4-hydroxyphenyl)ethan-1-oneptp inhibitor iMFCD00072424168693-83-22-Bromo-4/'-hydroxyacetophenoneCHEMBL1029522-Bromo-1-(4-hydroxy-phenyl)-ethanone

データベース識別子

CAS: 2491-38-5
PubChem CID: 4964
DTXSID: DTXSID4034576
ChEMBL: CHEMBL102952
UNII: 6H0QU4I6BA
EC Number: 219-655-0
Nikkaji: J7.592B

物性

構造計算による物性

XLogP: 2.4
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: 11
形式電荷: 0
複雑度: 139

実験および物理化学的性質

Chemical ClassesOther Uses -> Biocides/Disinfectants

Endocrine DisruptorsPotential endocrine disrupting compound

Vapor Pressure0.000011 [mmHg]

Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR

Physical DescriptionReddish-brown odorless liquid; [Reference #1]

物理化学的性質

融点: 123 · 123-126°C
沸点: 338.7 · 338.7±17.0 °C(Predicted)
比重(密度): 1.622 · 1.622±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Inert atmosphere,2-8°C
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 白い粉
酸解離定数(Pka): 7.69 · 7.69±0.15(Predicted)
色: ホワイトからライトベージュ
BRN: 1865388 · 1865388
安定性: 吸湿性
InChI: InChI=1S/C8H7BrO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,10H,5H2
InChIKey: LJYOFQHKEWTQRH-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=C(O)C=C1)CBr
CAS データベース: 2491 · 2491-38-5(CAS DataBase Reference)
EPAの化学物質情報: 2 · 2-Bromo-4-hydroxyacetophenone (2491-38-5)

化学的性質

化学的特性Pale Beige Solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (97.2%): 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 72 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

Regulatory Information · 2 件

Chemical: Ethanone, 2-bromo-1-(4-hydroxyphenyl)-

Ethanone, 2-bromo-1-(4-hydroxyphenyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazards Summary · 1 件

Erythema and edema progressing to subcutaneous hemorrhage, eschar, scabbing, necrosis, and exfoliation were observed in 21 day dermal study of rabbits (no systemic toxicity observed); No evidence of developmental toxicity; [Reference #1] After a spill of this slimicide at a papermill, workers developed recurrent allergic contact dermatitis. [Kanerva, p. 1761]

Hazard Classes and CategoriesAcute Tox. 4 (97.2%)

毒性情報

Adverse EffectsSkin Sensitizer - An agent that can induce an allergic reaction in the skin.

Toxicity DataLC50 (rat) = 190 mg/m3/4hr

安全データ

wgk: 1
rtecs: AM5982000
ridadr: 1760
hs_code: 2914500090
risk_code: 22-36
hazard_code: C,Xn
hazard_note: Corrosive/Lachrymatory/Keep Cold
safety_code: 26
hazard_class: 8
packing_group: III
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

Uses · 2 件

Used as microbiocide/microbiostat for control of slime forming bacteria and fungi in water cooling systems, oil recovery drilling muds and secondary injection water, pulp and paper water systems, adhesives, coatings, latex paints, and wet-end additives, and industrial processing chemicals; [Reference #1]

Petroleum Production and Refining [Category: Industry]

応用分野 · 2 件

説明PTP Inhibitor I is a cell-permeable, protein tyrosine phosphatase (PTP) inhibitor that covalently blocks the catalytic domain of the Src homology region 2 domain-containing phosphatase (SHP-1(ΔSH2)) with a Ki value of 43 μM and PTP1B with a Ki value of 42 μM. SHP-1 and PTP1B both have known roles in regulating insulin signaling as well as myeloid and lymphoid cell differentiation, making inhibitors of these phosphatases of interest in diabetes, cancer, allergy, and inflammation research.

使用A covalent inhibitor of protein tyrosine phosphatases (PTPs)