5-(ethylsulfanyl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 8372
• 分子式: C3H6N4S
• 平均质量: 130.17154
• 单一同位素质量: 130.03131721
• SMILES: n1nc([nH]n1)SCC
• Canonical SMILES: CCSc1nnn[nH]1
• InChI: InChI=1S/C3H6N4S/c1-2-8-3-4-6-7-5-3/h2H2,1H3,(H,4,5,6,7)
• InChIKey: GONFBOIJNUKKST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(ethylsulfanyl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-(ethylsulfanyl)-1H-1,2,3,4-tetrazole; 5-(ethylsulfanyl)-4H-1,2,3,4-tetrazole
• 别名: 5-(乙硫基)-1H-四唑; 5-(乙硫基)-1H-四唑; 5-Ethylthio-1H-tetrazole; 5-(Ethylthio)-1H-tetrazole; 5-(Ethylthio)tetrazole solution; 5-(Ethylthio)-1H-tetrazole; 5-(Ethylthio)-1H-tetrazole

登记号

• CAS号: 89797-68-2
• MDL号: MFCD00068733
• PubChem SID: 24882633; 24872861; 160971679
• PubChem CID: 2758928

理论计算性质

• Acid pKa: 3.4031894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6977065
• LogD (pH = 7.4): -0.8154689
• Log P: 0.7945328
• 摩尔折射率: 35.3486 cm^3
• 极化性: 12.211282 Å^3
• 极化表面积: 54.46 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

• 外观: clear
• 熔点: 72-80 °C(lit.); 88-89°C
• 沸点: 81-82 °C
• 闪点: 42.8 °F; 48 °F; 6 °C; 9 °C
• 密度: 0.786 g/mL at 25 °C; 0.800 g/mL at 25 °C

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1648
• 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): 2
• 危险公开号: 11-20/21/22-36; 11-20/21/22-36-44; 5-36/37/38-44
• 安全公开号: 16-26-36/37; 16-35-36/37; 26-35
• TSCA收录: false
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Danger; Warning
• GHS危险声明: H225-H302 + H332-H319; H315-H319-H335
• GHS警示性声明: P210-P305 + P351 + P338; P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2
• 欧盟补充危害声明: Risk of explosion if heated under confinement.
• 保存温度: 2-8°C

产品相关信息

• 纯度: 39-43 g/L (titration); 95%; 97%
• 浓度: 0.25 M in acetonitrile; 0.3 M; 0.50 M in acetonitrile
• 包装: pkg of 4 × 2.5 L L0302511-04
• 杂质: <0.002% water; ≤0.002% water; ≤30 ppm water content (Karl Fischer)
• 产品类型: for DNA synthesis
• Empirical Formula (Hill Notation): C3H6N4S

详细说明

Sigma Aldrich - 634573

包装
2, 4×2 L in Sure/Seal™
View returnable container options.

Sigma Aldrich - 493805

包装
2 g in glass bottle