4-Bromobutyl nitrate

HCID 10420252

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基本情報

CAS: 146563-40-8
標準SMILES: O=[N+]([O-])OCCCCBr
InChIKey: IKDHVMDABUMCLO-UHFFFAOYSA-N
分子式: C4H8BrNO3
平均分子量: 198.02 g/mol
単同位体質量: 196.96875522

名称と識別子

優先名称: 4-Bromobutyl nitrate
IUPAC: 4-bromobutyl nitrate
英語名: 4-bromobutyl nitrate
分子式: C4H8BrNO3
分子量: 198.02

名称と別名

4-bromobutyl NitrateRefChem:520491823-981-4146563-40-84-bromobutylnitrate1-Butanol, 4-bromo-, 1-nitrate4-?Bromo-1-?butanol 1-?Nitrate4-nitrooxybutyl bromideC4H8BrNO34-(Nitrooxy)butyl bromide1-bromo-4-(nitrooxy)butaneSCHEMBL1319845

名称をさらに表示

SKL1194-Bromo-1-butanol 1-Nitrate

DTXSID90439582IKDHVMDABUMCLO-UHFFFAOYSA-NAKOS040824550DB-218502CS-0498368G33713EN300-19324306F9995-2702

データベース識別子

CAS: 146563-40-8
PubChem CID: 10420252
DTXSID: DTXSID90439582
EC Number: 823-981-4

物性

構造計算による物性

XLogP: 2.4
極性表面積: 55.1 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 4
重原子数: 9
形式電荷: 0
複雑度: 82.4

物理化学的性質

沸点: 220 · 220.0±23.0 °C(Predicted)
比重(密度): 1.56 · 1.560±0.06 g/cm3(Predicted)
貯蔵温度: Refrigerator, under inert atmosphere
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 油
色: ペールイエロー
InChI: InChI=1S/C4H8BrNO3/c5-3-1-2-4-9-6(7)8/h1-4H2
InChIKey: IKDHVMDABUMCLO-UHFFFAOYSA-N
SMILES: C(O[N+]([O-])=O)CCCBr

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H315

化学と産業

応用分野

使用4-bromobutyl nitrate is an intermediate in synthesizing Latanoprostene Bunod (L177335). It is a derivative of Latanoprost and is used in the treatment of interocular pressure.

調製方法 · 1 件

製造方法4-Bromobutyl nitrate is a thermally unstable oily liquid, which is used to obtain nitrooxyalkyl esters of pharmacologically active carboxylic acids (WO 04/020384, WO 04/020385). 4-Bromobutyl nitrate not dissolved in solvents is added to the solution / suspension of pharmacologically active carboxylic acids such as naproxen, ferulic acid, etc. 4-Bromobutyl nitrate is obtained by nitration with a sulfonitizing mixture of 4-bromo-1-hydroxybutane (Chem. Pharm. Bull., 1993, 41, p. 1040). The reaction is carried out by adding 4-bromo-1-hydroxybutane to the crude sulphonating mixture in the absence of solvents or diluents. The reaction is limited to a laboratory scale since the method is potentially explosive due to a sudden increase in temperature and gas production.https://patents.google.com/patent/RU2388746C2/en