1-(chlorosulfanyl)-2-nitrobenzene

• ChemBase编号: 103428
• 分子式: C6H4ClNO2S
• 平均质量: 189.61946
• 单一同位素质量: 188.96512705
• SMILES: [O-][N+](=O)c1c(SCl)cccc1
• Canonical SMILES: ClSc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C6H4ClNO2S/c7-11-6-4-2-1-3-5(6)8(9)10/h1-4H
• InChIKey: NTNKNFHIAFDCSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(chlorosulfanyl)-2-nitrobenzene
• IUPAC传统名: 1-(chlorosulfanyl)-2-nitrobenzene
• 别名: 2-硝基苯亚磺酰氯; 2-Nitrophenylsulfenyl chloride; o-Nitrobenzenesulfenyl chloride; o-NITROPHENYLSULFENYL CHLORIDE; 2-Nitrobenzenesulfenyl chloride

登记号

• CAS号: 7669-54-7
• EC号: 231-644-2
• MDL号: MFCD00007128
• Beilstein号: 473741
• PubChem SID: 162090593
• PubChem CID: 24319

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7686517
• LogD (pH = 7.4): 2.7686517
• Log P: 2.7686517
• 摩尔折射率: 43.6869 cm^3
• 极化性: 17.183704 Å^3
• 极化表面积: 43.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 72-75°C; 74-76°C

安全信息

• 保存条件: 2-8°C, Desiccate
• 保存注意事项: Moisture Sensitive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 1759; UN3261
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): II
• 澳大利亚Hazchem: 2X
• 危险公开号: 34; R:34
• 安全公开号: 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• 欧盟危险货物分类: C10
• 欧盟危险识别号(EUHIN): 8B
• 美国ERG指导号: 154
• TSCA收录: 是
• GHS危险品标识: GHS05
• GHS危险声明: H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

产品相关信息

• 纯度: 98%

详细说明

MP Biomedicals - 02151768

Amine protecting group used to form o-NPS amino acids and oligopeptides.
Yellow crystals

参考文献

• The chemistry of sulfenyl halides has been reviewed: Synthesis, 563, 617 (1971).
• Reagent for N-protection as N-2-nitrophenylsulfenyl (Nps) derivatives, in amino acids and peptides: J. Am. Chem. Soc., 85, 3660 (1963); 87, 99 (1965); Biochemistry, 7, 971, 980 (1968); Synthesis, 512 (1985); Helv. Chim. Acta, 66, 602 (1983), and nucleosides: J. Org. Chem., 54, 2321 (1989). The Nps group is readily cleaved by dilute acid. For cleavage with thioacetamide, see: Helv. Chim. Acta, 49, 1330 (1966).