4-ブロモ-2-フルアルデヒド

4-Bromo-2-furaldehyde

HCID 2757010CAS 21921-76-6

部分構造検索類似構造を探す

基本情報

標準SMILES: O=Cc1cc(Br)co1
InChIKey: MRGBBKQOSUHKPF-UHFFFAOYSA-N
分子式: C5H3BrO2
平均分子量: 174.98 g/mol
単同位体質量: 173.93164

名称と識別子

優先名称: 4-Bromo-2-furaldehyde
IUPAC: 4-bromofuran-2-carbaldehyde
現地名: 4-ブロモ-2-フルアルデヒド
英語名: 4-Bromo-2-furaldehyde
分子式: C5H3BrO2
分子量: 174.98

名称と別名

4-Bromo-2-furaldehyde21921-76-6DTXSID70373692RefChem:290740DTXCID10324724626-307-54-bromofuran-2-carbaldehyde4-BromofurfuralMFCD00671504C5H3BrO22-Furancarboxaldehyde, 4-bromo-4-bromo-2-furancarbaldehyde

名称をさらに表示

4-ブロモ-2-フルアルデヒド4-ブロモフルフラールFurfural Impurity 174-Bromo-2-formylfuran4-Bromo-2-furaldehyde 97%4-Bromo-2-furaldehyde >4-BROMO-2-FURALDEHYDE 95+%4-BROMOFURAN-2-CARBOXALDEHYDE

4-bromo-furan-2-carbaldehyde4-bromo-furfural4-bromofuraldehydeSCHEMBL1495204-bromo-furan-2-carboxaldehyde4-Bromo-2-furaldehyde, 97%CHEMBL4533209CS-B0789

データベース識別子

CAS: 21921-76-6
PubChem CID: 2757010
DTXSID: DTXSID70373692
ChEMBL: CHEMBL4533209
EC Number: 626-307-5
Nikkaji: J1.504.918I

物性

構造計算による物性

XLogP: 1.5
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: 54 · 54-58 °C
沸点: 112 ℃/16mm · 112℃/16mm
比重(密度): 1.748 · 1.748±0.06 g/cm3(Predicted)
闪点: 230 °F · >230 °F
貯蔵温度: 2 · 2-8°C
外見: powder to crystal
色: White to Orange to Green
InChI: 1S/C5H3BrO2/c6-4-1-5(2-7)8-3-4/h1-3H
InChIKey: MRGBBKQOSUHKPF-UHFFFAOYSA-N
SMILES: Brc1coc(C=O)c1
CAS データベース: 21921 · 21921-76-6(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (87%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (97.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 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%)；Skin Irrit. 2 (97.8%)；Skin Sens. 1 (87%)；Eye Irrit. 2 (97.8%)；STOT SE 3 (95.7%)

安全データ

wgk: 3
hs_code: 2932190090
risk_code: 22-36/37/38-43
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-28-36/37/39
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
ストレージクラス: 11 - Combustible Solids