(sodiosulfanyl)carbonitrile

• ChemBase编号: 130885
• 分子式: CNNaS
• 平均质量: 81.07217
• 单一同位素质量: 80.96491429
• SMILES: C(#N)S[Na]
• Canonical SMILES: [Na]SC#N
• InChI: InChI=1S/CHNS.Na/c2-1-3;/h3H;/q;+1/p-1
• InChIKey: VGTPCRGMBIAPIM-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: (sodiosulfanyl)carbonitrile
• IUPAC传统名: sodiosulfanylcarbonitrile
• 别名: 异硫氰酸钠; 硫代氰酸钠; 硫氰化钠; 硫氰酸钠; 硫氰化钠 溶液; Sodium isothiocyanate; Sodium rhodanate; Sodium rhodanide; Sodium sulfocyanate; Sodium thiocyanate; Additive Screening Solution 17/Fluka kit no 78374; Sodium rhodanide solution; Sodium thiocyanate solution; Sodium thiocyanate 2 M solution

登记号

• CAS号: 540-72-7
• EC号: 208-754-4
• MDL号: MFCD00011123
• Beilstein号: 3594965
• PubChem SID: 162225163; 24855131; 24899763; 24870444
• PubChem CID: 516871

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.9954
• LogD (pH = 7.4): -0.9954
• Log P: -0.9954
• 摩尔折射率: 14.4491 cm^3
• 极化性: 7.1813054 Å^3
• 极化表面积: 23.79 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 287 °C (dec.)(lit.)

安全信息

• RTECS编号: XL2275000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 1
• 危险公开号: 20/21/22-32-52/53; 32
• 安全公开号: 13-36/37-46-61
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H332-H412
• GHS警示性声明: P273-P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Faceshields, Gloves
• 欧盟补充危害声明: Contact with acids liberates very toxic gas.
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97.5% (calc. to the dried substance); ≥98.0%; ≥98.0% (on dried basis, AT); ≥99.0%; ≥99.99% trace metals basis; 98-102% (titration)
• 级别: ACS reagent; JIS special grade; purum; purum p.a.; SAJ first grade
• 杂质: <100 ppm total metallic impurities; ≤0.002% heavy metals (as Pb); ≤0.005% insolubles; ≤0.2% Na2CO3; ≤2.0% water (Karl Fischer)
• 痕量阳离子: As: ≤10 mg/kg; Ca: ≤200 mg/kg; Cd: ≤50 mg/kg; Co: ≤50 mg/kg; Cu: ≤50 mg/kg; Fe: ≤2 ppm; Fe: ≤5 mg/kg; Fe: ≤50 mg/kg; heavy metals (as Pb): ≤5 ppm; heavy metals: ≤5 ppm; K: ≤2000 mg/kg; NH4+: ≤0.002%; Ni: ≤50 mg/kg; Pb: ≤50 mg/kg; Zn: ≤50 mg/kg
• 痕量阴离子: chloride (Cl-): ≤0.01%; chloride (Cl-): ≤500 mg/kg; S2-: ≤0.001%; sulfate (SO42-): ≤0.01%; sulfate (SO42-): ≤300 mg/kg; sulfate (SO42-): ≤500 mg/kg
• 干燥失重: ≤2% loss on drying, 105 °C
• 线性分子式: NaSCN
• Empirical Formula (Hill Notation): CNNaS

详细说明

Sigma Aldrich - 467871

包装
50, 250 g in poly bottle

Sigma Aldrich - 71938

Other Notes
人胎盘碱性磷酸酶的抑制剂，但不是肠同工酶的抑制剂1

Sigma Aldrich - S7757

包装
1 kg in poly bottle
250 g in poly bottle
3 kg in poly drum

Sigma Aldrich - 251410

Application
通过相转移催化剂发生亲核取代反应。1
包装
100, 500 g in poly bottle
2.5 kg in poly drum
100g、500g 玻璃瓶包装；2.5kg 开口塑料桶包装