5-Bromofuran-2-carbaldehyde (HCID 600328)

名称と識別子

優先名称: 5-Bromofuran-2-carbaldehyde
IUPAC: 5-bromofuran-2-carbaldehyde
現地名: 5-ブロモ-2-フルアルデヒド
英語名: 5-Bromo-2-furaldehyde
分子式: C5H3BrO2
分子量: 174.98

名称と別名

5-bromofuran-2-carbaldehydeRefChem:534041628-757-85-Bromo-2-furaldehyde1899-24-75-Bromofurfural2-Furancarboxaldehyde, 5-bromo-5-bromo-2-furfural5-bromofuran-2-carboxaldehydeMFCD001595015-bromo-furfural2-Furaldehyde, 5-bromo-

名称をさらに表示

5-ブロモ-2-フルアルデヒド5-ブロモフルフラール5-ブロモフラン-2-カルボアルデヒド5-ブロモ-2-フランカルボアルデヒド5-ブロモフラン-2-カルボキシアルデヒド5-ブロモ-2-フルアルデヒド, 97%5-Bromo-2-furaldehyde acid5- Bromofural5-Bromo-2-furaL5-Bromofuraldehyde5-bromo-2-furaldehye

5-bromo-furan-2-carbaldehydeFurfural, 5-bromo-5-bromo-2-formylfuran2-Bromofuran-5-carboxaldehydeSTR06646AC-25746SY008053Z57041993

データベース識別子

CAS: 1899-24-7
PubChem CID: 600328
DTXSID: DTXSID40344910
ChEMBL: CHEMBL2335228
EC Number: 628-757-8
Nikkaji: J27.236A

物性

構造計算による物性

XLogP: 1.8
極性表面積: 30.2 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 8
形式電荷: 0
複雑度: 94

物理化学的性質

融点: 82 · 82-85 °C (lit.)
沸点: 112 °C/16 · 112 °C/16 mmHg (lit.)
比重(密度): 1.594 · 1.5940 (rough estimate)
屈折率: 1.445 · 1.4450 (estimate)
闪点: 112 °C/6mm · 112°C/6mm
貯蔵温度: 2 · 2-8°C
溶解性: クロロホルム、メタノール
外見: 粉
色: わずかに黄色
BRN: 108403 · 108403
安定性: 安定。強力な酸化剤とは相容れない。
InChI: InChI=1S/C5H3BrO2/c6-5-2-1-4(3-7)8-5/h1-3H
InChIKey: WJTFHWXMITZNHS-UHFFFAOYSA-N
SMILES: O1C(Br)=CC=C1C=O
CAS データベース: 1899 · 1899-24-7(CAS DataBase Reference)

化学的性質

化学的特性solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (87.2%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (87.2%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 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 CategoriesAcute Tox. 4 (95.7%)；Acute Tox. 4 (87.2%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (87.2%)；STOT SE 3 (97.9%)

安全データ

wgk: 3
hs_code: 29130000
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
hazard_note: Harmful
safety_code: 26-36-36/37/39
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

用途有機合成原料。

使用5-Bromo-2-furaldehyde is used in the preparation of isoindolinones from furfural. Also used in the preparation of brominated nitrovinylfuran which displays antibacterial activity.

調製方法 · 1 件

製造方法A three-necked 50 mL round bottom flask was charged with [bmim]Br3 (20 mmol) followed by dropwise addition of freshly distilled 2-furfural (20 mmol) over a period of 0.5 h and the reaction mixture was stirred for at 40 ℃ 2.5 h under nitrogen atmosphere. The mixture was extracted with petroleum ether (30 mL × 3), the organic layer was washed with water, dried (sodium sulfate) and concentrated. The crude product was purified by distillation and recrystallization with 10 % ethyl acetate-ether solution. 5-Bromo-2-furfural of yellowish crystal in 88 % yield was obtained. Mp. 82-85 ℃, 1H NMR (CDCl3), δ: 9.55 (s, 1H), 7.25 (s, 1H), 6.57 (s, 1H).