4-ブロモベンズアルデヒド
4-Bromobenzaldehyde
データを補完しています。しばらくしてからページを更新すると最新の内容を表示できます
基本情報
- CAS
1122-91-4- 標準SMILES
O=Cc1ccc(Br)cc1- InChIKey
ZRYZBQLXDKPBDU-UHFFFAOYSA-N- 分子式
- C7H5BrO
- 平均分子量
- 185.02 g/mol
- 単同位体質量
- 183.95238
名称と識別子
- 優先名称
- 4-Bromobenzaldehyde
- IUPAC
- 4-bromobenzaldehyde
- 現地名
- 4-ブロモベンズアルデヒド
- 英語名
- 4-Bromobenzaldehyde
- 分子式
- C7H5BrO
- 分子量
- 185.02
名称と別名
4-Bromobenzaldehydep-BromobenzaldehydeBenzaldehyde, 4-bromo-Benzaldehyde, p-bromo-4-formylbromobenzene1-bromo-4-formylbenzene4-BrombenzaldehydBENZALDEHYDE,4-BROMOEINECS 214-365-0NSC 216384-FORMYLPHENYL BROMIDEUNII-4L8VM24F65
名称をさらに表示
4-ブロモベンズアルデヒド4ブロモベンズアルデヒドP-ブロモベンズアルデヒド4-ブロモベンツアルデヒドP‐ブロモベンズアルデヒドBromobenzaldehyde4-BBA4-bromo-benzaldehyd4-BROMOBENZYLALDEHYDE4-Bromobenzaldehyde99%BRBA1DK4844-BromobenzaL
DTXSID50615344L8VM24F65NSC-216384-FORMYL-1-BROMOBENZENEpBromobenzaldehydeBenzaldehyde, pbromoBenzaldehyde, 4bromoRefChem:98176
データベース識別子
- CAS
1122-91-4- PubChem CID
- 70741
- DTXSID
DTXSID5061534- ChEMBL
CHEMBL3753357- UNII
- 4L8VM24F65
- EC Number
- 214-365-0
- Nikkaji
- J30.727K
物性
構造計算による物性補完中
- XLogP
- 2.2
- 極性表面積
- 17.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 1
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 95
実験および物理化学的性質
Physical DescriptionWhite crystalline powder; [Alfa Aesar MSDS]
Kovats Retention Index1207.1；1216.5；1229
物理化学的性質
- 融点
- 55 · 55-58 °C(lit.)
- 沸点
- 66 · 66-68°C 2mm
- 比重(密度)
- 1.85 g/cm3 · 1.85 g/cm3
- 屈折率
- 1.5727 · 1.5727 (estimate)
- 闪点
- 228 °F · 228 °F
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- クロロホルム、酢酸エチル
- 外見
- 結晶性固体
- 色
- 白い
- 水溶解度
- 不溶性
- BRN
- 507100 · 507100
- InChI
- 1S/C7H5BrO/c8-7-3-1-6(5-9)2-4-7/h1-5H
- InChIKey
- ZRYZBQLXDKPBDU-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1ccc(Br)cc1
- LogP
- 2.75 at · 2.75 at 25℃
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 1.3% (1 of 78) of reports.
Danger
H302 (73.1%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (98.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (98.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H334 (48.7%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (94.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 78 reports by companies from 17 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 78 reports by companies.；There are 16 notifications provided by 77 of 78 reports by companies with hazard statement code(s).；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 Information
Chemical: Benzaldehyde, 4-bromo-
Status: Active Update: 16-04-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/19372
4-Bromobenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; Harmful by ingestion; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (73.1%)；Skin Irrit. 2 (98.7%)；Eye Irrit. 2A (98.7%)；Resp. Sens. 1 (48.7%)；STOT SE 3 (94.9%)
化学と産業
用途と製造
General Manufacturing InformationBenzaldehyde, 4-bromo-: ACTIVE
応用分野
用途有機合成原料。
用途ガラスクロスコーティング
使用4-Bromobenzaldehyde is widely utilized as an intermediate for the preparation of agrochemicals, pharmaceuticals and other organic compounds. It is used as a precursor and reacts with sulfamethoxazole to prepare Schiffs base, 4-[(4-Bromo-benzylidene)-amino]-N-(5-methyl-isoxazol-3-yl)-benzene sulfonamide, which can be used for the photo stability of polyvinyl chloride (PVC). It plays an important role in palladium-catalyzed mono- and bis-arylation of 3,4-(ethylenedioxy)thiophenes. It is employed in a cross-coupling study with potassium vinyltrifluoroborate.
調製方法
製造方法4-Bromobenzaldehyde is prepared by 2-Iodoxy-5-Methylbenzenesulfonic Acid-Catalyzed Selective Oxidation of 4-Bromobenzyl Alcohol.
上流・下流製品情報
上流原料
下流製品
関連反応
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