2-(4-isothiocyanatophenoxy)ethyl 4-methylbenzene-1-sulfonate

• ChemBase编号: 157672
• 分子式: C16H15NO4S2
• 平均质量: 349.4246
• 单一同位素质量: 349.04424997
• SMILES: Cc1ccc(cc1)S(=O)(=O)OCCOc1ccc(cc1)N=C=S
• Canonical SMILES: S=C=Nc1ccc(cc1)OCCOS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H15NO4S2/c1-13-2-8-16(9-3-13)23(18,19)21-11-10-20-15-6-4-14(5-7-15)17-12-22/h2-9H,10-11H2,1H3
• InChIKey: LILJDLJORCAIDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-isothiocyanatophenoxy)ethyl 4-methylbenzene-1-sulfonate
• IUPAC传统名: 2-(4-isothiocyanatophenoxy)ethyl 4-methylbenzenesulfonate
• 别名: 2-(4-异硫氰酸苯氧基)对甲苯磺酸乙酯; 2-(4-异硫氰酸苯氧基)甲苯磺酸乙酯; 2-(4-Isothiocyanatophenoxy)ethyl p-toluenesulfonate; 2-(4-Isothiocyanatophenoxy)ethyl tosylate

登记号

• CAS号: 155863-33-5
• MDL号: MFCD08276987
• PubChem SID: 162251809; 24845413
• PubChem CID: 10360447

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.711407
• LogD (pH = 7.4): 4.7114096
• Log P: 4.7114096
• 摩尔折射率: 93.8191 cm^3
• 极化性: 36.56814 Å^3
• 极化表面积: 64.96 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

• 熔点: 108-112 °C

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335-H413
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C16H15NO4S2

详细说明

Sigma Aldrich - 02977

Application
Hetero-bifunctional linker specially for the quaternisation of pyridyl-nitrogen in order to introduce an amine or thiol reactive group. Synthetic building block for the preparation of fluorescent labels1