基本情報
- 標準SMILES
CCOC(CBr)OCC- InChIKey
LILXDMFJXYAKMK-UHFFFAOYSA-N- 分子式
- C6H13BrO2
- 平均分子量
- 197.07 g/mol
- 単同位体質量
- 196.00989176
名称と識別子
- 優先名称
- Ethane, 2-bromo-1,1-diethoxy-
- IUPAC
- 2-bromo-1,1-diethoxyethane
- 現地名
- ブロモアセトアルデヒドジエチルアセタール
- 英語名
- Bromoacetaldehyde diethyl acetal
- 分子式
- C6H13BrO2
- 分子量
- 197.07
名称と別名
名称をさらに表示
データベース識別子
- CAS
2032-35-1- PubChem CID
- 74852
- DTXSID
DTXSID2062111- ChEMBL
CHEMBL2251333- UNII
- M4DGX2BMU9
- EC Number
- 217-989-1
- Nikkaji
- J24.192J
物性
構造計算による物性
- XLogP
- 1.6
- 極性表面積
- 18.5 Ų
- 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
- 5
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 53
実験および物理化学的性質
物理化学的性質
- 沸点
- 66 · 66-67 °C18 mm Hg(lit.)
- 比重(密度)
- 1.31 g/mL · 1.31 g/mL at 25 °C(lit.)
- 屈折率
- 20 · n20/D 1.439(lit.)
- 闪点
- 125 °F · 125 °F
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- クロロホルム(微量)、メタノール(微量)
- 外見
- 油
- 色
- 無色透明
- 比重
- 1.31 · 1.310
- 水溶解度
- 混和しない
- BRN
- 635754 · 635754
- InChI
- 1S/C6H13BrO2/c1-3-8-6(5-7)9-4-2/h6H,3-5H2,1-2H3
- InChIKey
- LILXDMFJXYAKMK-UHFFFAOYSA-N
- SMILES
- CCOC(CBr)OCC
- CAS データベース
- 2032 · 2032-35-1(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · Ethane, 2-bromo-1,1-diethoxy-(2032-35-1)
- EPAの化学物質情報
- 2 · Ethane, 2-bromo-1,1-diethoxy- (2032-35-1)
化学的性質
化学的特性Colorless to light yellow liqui
安全と法規制
GHS分類
GHS Classification
Danger
H226 (13.2%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 106 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Ethane, 2-bromo-1,1-diethoxy-
Status: Active Update: 08-05-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19580
Bromoacetaldehyde diethyl acetal: Does not have an individual approval but may be used under an appropriate group standard
安全と保護具
Protective Action Criteria (PAC)
12 [mg/m3]
130 [mg/m3]
790 [mg/m3]
安全データ
- F
- 8-9-21
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1993 3/PG 3
- hs_code
- 29110000
- risk_code
- 10-36-36/38-23-22
- 化審法
- (2)-2467
- 消防法
- 危-4-2-III
- hazard_code
- Xi,T
- hazard_note
- Toxic/Irritant
- safety_code
- 16-26-45-38-37/39-28A-36/37
- hazard_class
- 6.1
- packing_group
- III
- Hazard Classifications
- Acute Tox. 2 InhalationAcute Tox. 3 OralEye Irrit. 2Skin Irrit. 2
- ストレージクラス
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
化学と産業
用途と製造
応用分野
用途有機合成原料。
用途医薬、化粧品材料。
使用Bromoacetaldehyde diethyl acetal, is used as a synthetic building block. It is mainly used for synthesis of antibiotics such as erythromycin and cephalosporins and to other drugs. It also can be used as pharmaceutical intermediates. Besides, this chemical can be used to pruduce drugs such as methylthio imidazole, chlorpheniramine and others for thyroid. It also acts as a Useful intermediate for the preparation of other -heterosubstituted acetaldehyde acetals.
一般的な説明May darken in storage
調製方法
製造方法To a flask containing 118.0 gm (1.0 mole) of diethyl acetal and 55 gm (0.55 mole) of calcium carbonate is dropwise added 55 ml (1.0 mole) of bromine over a 30-45 min period while keeping the reaction temperature at 5°-10°C. The reaction mixture is allowed to stand 24 hr, steam is introduced to dissolve the salts, the oil separated, dried over potassium carbonate, and distilled to afford 61-83 gm (31-42%), b.p. 167°-170°C. The product is further purified by shaking with potassium carbonate and distilling it under reduced pressure, b.p. 48°-49°C (3 mm Hg). The pure acetal is unstable and becomes colored in a few hours and black after several days. However, the crude acetal boiling at 167°-170°C is stable for several months.
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