3,3-ジブロモ-1,1,1-トリフルオロアセトン

1,1-Dibromo-3,3,3-trifluoroacetone

HCID 550523CAS 431-67-4

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(C(Br)Br)C(F)(F)F
InChIKey: HEPPAPZASXFWTB-UHFFFAOYSA-N
分子式: C3HBr2F3O
平均分子量: 269.84 g/mol
単同位体質量: 267.83462

名称と識別子

優先名称: 1,1-Dibromo-3,3,3-trifluoroacetone
IUPAC: 3,3-dibromo-1,1,1-trifluoropropan-2-one
現地名: 3,3-ジブロモ-1,1,1-トリフルオロアセトン
英語名: 1,1-Dibromo-3,3,3-trifluoroacetone
分子式: C3HBr2F3O
分子量: 269.84

名称と別名

1,1-Dibromo-3,3,3-trifluoroacetone431-67-4DTXSID003386581,1-Dibromo-3,3,3-tetrafluoromethyl-2-propanoneRefChem:71014DTXCID90289741638-897-1HEPPAPZASXFWTB-UHFFFAOYSA-N3,3-dibromo-1,1,1-trifluoropropan-2-one3,3-Dibromo-1,1,1-trifluoroacetoneMFCD00041362C3HBr2F3O

名称をさらに表示

3,3-ジブロモ-1,1,1-トリフルオロアセトン3,3-ジブロモ-1,1,1-トリフルオロ-2-プロパノン1,1-ジブロモ-3,3,3-トリフルオロアセトンDibromotrifluoroacetone1,1-Dibromo-3,3,3-trifL1,1-Dibromo-3,3,3-trifluoroacetone97%3,3-Dibromo-1,1,1-trifluoroacetone 97%1,1-Dibromo-3,3,3-trifluoroacetone 97%1,1-Dibromo-3,3,3-trifluoropropan-2-one

3,3-Dibromo-1,1,1-trifluoro-2-propanone3,3-dibromo-1,1,1-trifluoro-propan-2-one2-Propanone, 3,3-dibromo-1,1,1-trifluoro-dibromotrifluoroaceton1,1,1-trifluoro-3,3-dibromoacetone3,3-dibromotrifluoroacetoneSCHEMBL216366l,l-dibromo-3,3,3-trifluoroacetone

データベース識別子

CAS: 431-67-4
PubChem CID: 550523
DTXSID: DTXSID00338658
EC Number: 638-897-1
Nikkaji: J488.368C

物性

構造計算による物性

XLogP: 2.7
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: 9
形式電荷: 0
複雑度: 119

物理化学的性質

沸点: 111 °C · 111 °C
比重(密度): 1.98 · 1.98
屈折率: 1.4305 · 1.4305
闪点: 111 · 111-113°C
貯蔵温度: 2 · Inert atmosphere,2-8°C
溶解性: クロロホルム
外見: 薄橙色の液体
色: Colorless to Red to Green
水溶解度: クロロホルムに可溶。混和しないか、水に混ざりにくい。
BRN: 636645 · 636645
InChI: InChI=1S/C3HBr2F3O/c4-2(5)1(9)3(6,7)8/h2H
InChIKey: HEPPAPZASXFWTB-UHFFFAOYSA-N
SMILES: C(F)(F)(F)C(=O)C(Br)Br
CAS データベース: 431 · 431-67-4(CAS DataBase Reference)

化学的性質

化学的特性Light-Orange Liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H290 (18.2%): May be corrosive to metals [Warning Corrosive to Metals]；H302 (18.2%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (18.2%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (18.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H332 (18.2%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P234, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P390, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 11 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

Hazard Classes and CategoriesMet. Corr. 1 (18.2%)；Acute Tox. 4 (18.2%)；Acute Tox. 4 (18.2%)；Skin Corr. 1B (100%)；Eye Dam. 1 (18.2%)；Acute Tox. 4 (18.2%)

安全データ

ridadr: 2922
hs_code: 2914790090
risk_code: 20/21/22-34
hazard_code: T,Xi
hazard_note: Toxic
safety_code: 23-26-36/37/39-45
hazard_class: 8
packing_group: III

化学と産業

応用分野

使用1,1-Dibromo-3,3,3-trifluoroacetone readily forms trifluoropyruvaldehyde hydrate in the presence of aqueous NaOAc, which is a useful intermediate, e.g. in the synthesis of a fused pyrazine derivative.