3-chloro-1,1-diethoxypropane

• ChemBase编号: 135449
• 分子式: C7H15ClO2
• 平均质量: 166.6458
• 单一同位素质量: 166.0760574
• SMILES: CCOC(CCCl)OCC
• Canonical SMILES: ClCCC(OCC)OCC
• InChI: InChI=1S/C7H15ClO2/c1-3-9-7(5-6-8)10-4-2/h7H,3-6H2,1-2H3
• InChIKey: NXHONHDWVLPPCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-1,1-diethoxypropane
• IUPAC传统名: 3-chloro-1,1-diethoxypropane
• 别名: 3-氯-1,1-二乙氧基丙烷; 3-氯丙醛二乙基乙缩醛; 3-氯丙醛二乙基 乙缩醛; 3-Chloro-1,1-diethoxypropane; 3-Chloropropionaldehyde diethylacetal; 1-Chloro-3,3-diethoxypropane; 3,3-Diethoxypropyl chloride; 3-Chloroprionaldehyde Diethyl Acetal; 3-Chloropropanal Diethyl Acetal; NSC 60136; β-Chloropropanal Diethyl Acetal; β-Chloropropionaldehyde Diethyl Acetal; 3-Chloroprionaldehyde Diethyl Acetal, Technical grade; 3-Chloropropionaldehyde diethyl acetal; 3-chloro-1,1-diethoxypropane

登记号

• CAS号: 35573-93-4
• EC号: 252-623-4
• MDL号: MFCD00000994
• Beilstein号: 1698609
• PubChem SID: 24855803; 162229723
• PubChem CID: 96217

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0518608
• LogD (pH = 7.4): 2.0518608
• Log P: 2.0518608
• 摩尔折射率: 42.0859 cm^3
• 极化性: 16.862951 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 58-62°C/0.8mm; 84 °C/25 mmHg(lit.)
• 闪点: 129.2 °F; 54 °C; 54°C(129°F)
• 密度: 0.992; 0.995 g/mL at 25 °C(lit.)
• 折射率: 1.4200; n20/D 1.42(lit.); n20/D 1.420
• 疏水性(logP): 1.175

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1989; UN1993
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 10-36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: 否
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Warning
• GHS危险声明: H226-H315-H319-H335
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• 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 1989 3/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥90% (GC); 90+%, stab. with 0.5% calcium carbonate; 95%
• 级别: technical
• 其他组分: ~0.5% CaCO3 as stabilizer; 0.5% calcium carbonate as stabilizer
• 线性分子式: ClCH2CH2CH(OC2H5)2

详细说明

Sigma Aldrich - 26130

Other Notes
含掩蔽的 3-氯丙醛；用于制备格氏试剂1
包装
25, 100 mL in glass bottle

Sigma Aldrich - C69004

包装
25 g in glass bottle

Toronto Research Chemicals - C379795

3-Chloroprionaldehyde Diethyl Acetal is an acetal acompound with safener activity against thiocarbamate herbicides.

参考文献

• Ekler, Z. et al.: Zeitsch. Naturforsch. C J. Biosci., 46, 810 (1991)
• Lithiation using lithium naphthalenide gives 3,3-diethoxypropyllithium, a masked propanal homoenolate. For reaction with various electrophiles, see: J. Chem. Soc., Perkin 1, 3113 (1988).