3-Bromo-1,1,1-trifluoro-2-propanone (HCID 79008)

名称と識別子

優先名称: 3-Bromo-1,1,1-trifluoro-2-propanone
IUPAC: 3-bromo-1,1,1-trifluoropropan-2-one
現地名: 3-ブロモ-1,1,1-トリフルオロ-2-プロパノン
英語名: 3-Bromo-1,1,1-trifluoroacetone
分子式: C3H2BrF3O
分子量: 190.95

名称と別名

431-35-6Bromotrifluoroacetone3-Bromo-1,1,1-trifluoro-2-propanone3-Bromo-1,1,1-trifluoropropanone53REV65E853,3,3-trifluorobromoacetoneDTXSID30195690RefChem:121646DTXCID70118181207-071-93-Bromo-1,1,1-trifluoroacetone1-Bromo-3,3,3-trifluoroacetone

名称をさらに表示

3-ブロモ-1,1,1-トリフルオロ-2-プロパノン1,1,1-トリフルオロ-3-ブロモ-2-プロパノン3-ブロモ-1,1,1-トリフルオロアセトン1-ブロモ-3,3,3-トリフルオロ-2-プロパノン1,1,1-トリフルオロ-3-ブロモプロパン-2-オン1-ブロモ-3,3,3-トリフルオロアセトン1，1，1‐トリフルオロ‐3‐ブロモ‐2‐プロパノン3‐ブロモ‐1,1,1‐トリフルオロアセトン3-ブロモ-1,1,1-トリフルオロプロパン-2-オン3-Bromo-1,1,1-TrifluroacetoneTIMTEC-BB SBB0066051-Bromo-3,3,3-trifL3-BROMO-1,1,1-TRIFLUOROPANONE

3-bromo-1,1,1-trifluoropropan-2-oneMFCD00039237C3H2BrF3O2-Propanone, 3-bromo-1,1,1-trifluoro-1-Bromo-3,3,3-trifluoro-2-propanone3-bromo-1,1,1-trifluoro-propan-2-one1,1,1-TRIFLUORO-3-BROMOPROPANONE1,1,1-trifluoro-3-bromoacetone

データベース識別子

CAS: 431-35-6
PubChem CID: 79008
DTXSID: DTXSID30195690
UNII: 53REV65E85
EC Number: 207-071-9
Nikkaji: J196.118G

物性

構造計算による物性

XLogP: 1.9
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 8
形式電荷: 0
複雑度: 97

物理化学的性質

融点: -80 °C · <-80°C
沸点: 87 °C/743 · 87 °C/743 mmHg (lit.)
比重(密度): 1.839 g/mL · 1.839 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.376(lit.)
闪点: 41 °F · 41 °F
貯蔵温度: 2 · Keep in dark place,Inert atmosphere,2-8°C
外見: 液体
色: 無色透明～黄色
比重: 1.839 · 1.839
水溶解度: 水と混和しない。
BRN: 1703387 · 1703387
InChI: 1S/C3H2BrF3O/c4-1-2(8)3(5,6)7/h1H2
InChIKey: ONZQYZKCUHFORE-UHFFFAOYSA-N
SMILES: FC(F)(F)C(=O)CBr
CAS データベース: 431 · 431-35-6(CAS DataBase Reference)
NISTの化学物質情報: 1 · 1-Bromo-3,3,3-trifluoroacetone(431-35-6)

化学的性質

化学的特性clear colorless to yellowish liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 53 reports by companies from 5 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 InformationStatus: Active Update: 06-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30030

Hazard Classes and CategoriesFlam. Liq. 2 (100%)；Skin Corr. 1B (100%)

法規制情報

Regulatory InformationStatus: Active Update: 06-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30030

安全データ

F: 19
wgk: 3
ridadr: UN 2924 3/PG 2
hs_code: 29141900
risk_code: 11-34-37
消防法: 危-4-1-II
hazard_code: F,C
hazard_note: Corrosive/Flammable/Lachrymatory
safety_code: 16-26-36/37/39-45
hazard_class: 3
packing_group: II
Hazard Classifications: Flam. Liq. 2Skin Corr. 1B
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用3-Bromo-1,1,1-trifluoroacetone may be used in the synthesis of:3-nonylthio-1,1,1-trifluoropropan-2-onecyclic tetrapeptides containing trifluoromethyl and pentafluoroethyl ketone as zinc binding functional groupperfluoroalkylated trans-allylic alcohols

一般的な説明3-Bromo-1,1,1-trifluoroacetone reacts with potassium enolate of ethyl 4,4,4-trifluoroacetoacetate to yield ethyl 2,4-bis(trifluoromethyl)-4-hydroxydihydro-3-furoate.