diethyl (but-3-en-1-yl)phosphonate

• ChemBase编号: 141897
• 分子式: C8H17O3P
• 平均质量: 192.192541
• 单一同位素质量: 192.09153103
• SMILES: CCOP(=O)(CCC=C)OCC
• Canonical SMILES: CCOP(=O)(OCC)CCC=C
• InChI: InChI=1S/C8H17O3P/c1-4-7-8-12(9,10-5-2)11-6-3/h4H,1,5-8H2,2-3H3
• InChIKey: NUDGAPYPOAQVLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl (but-3-en-1-yl)phosphonate
• IUPAC传统名: diethyl but-3-en-1-ylphosphonate
• 别名: 3-丁烯基磷羧酸乙酯; P-3-Buten-1-yl-phosphonic acid diethyl ester; Diethyl 3-butenylphosphonate

登记号

• CAS号: 15916-48-0
• MDL号: MFCD06200726
• PubChem SID: 24883099; 162236130
• PubChem CID: 10997850

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.6189991
• LogD (pH = 7.4): 1.6189991
• Log P: 1.6189991
• 摩尔折射率: 49.6813 cm^3
• 极化性: 19.91325 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 55 °C/0.55 mmHg(lit.)
• 闪点: 105 °C; 221 °F
• 密度: 1.005 g/mL at 25 °C(lit.)

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2810
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 25
• 安全公开号: 45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

产品相关信息

• 纯度: 95%
• 线性分子式: CH2=CHCH2CH2PO(OCH2CH3)2

详细说明

Sigma Aldrich - 640522

包装
1, 10 g in glass bottle
Application
Reactant for synthesis of:
• Bicyclo[3.3.1]alkenone framework compounds by gold-catalyzed Diels-Alder reactions1
• Antiviral C-5-substituted pyrimidine acyclic nucleoside phosphonates selected as human thymidylate kinase substrates2
• Antimalarials via halogenation of di-Et butenylphosphonate3
• Bisphosphonate enynes4Reactant for:
• Remote supramolecular control of catalyst selectivity in hydroformlyation of alkenes5
• Intermolecular metal-catalyzed carbenoid cyclopropanations6
• Chemoenzymatic synthesis of phosphic derivatives of carbohydrates7