1,2,3,4,5-pentafluoro-6-isothiocyanatobenzene

• ChemBase编号: 71235
• 分子式: C7F5NS
• 平均质量: 225.138616
• 单一同位素质量: 224.96716111
• SMILES: c1(c(c(c(c(c1F)N=C=S)F)F)F)F
• Canonical SMILES: S=C=Nc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C7F5NS/c8-2-3(9)5(11)7(13-1-14)6(12)4(2)10
• InChIKey: NGNKMRBGZPDABE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2,3,4,5-pentafluoro-6-isothiocyanatobenzene
• IUPAC传统名: 1,2,3,4,5-pentafluoro-6-isothiocyanatobenzene
• 别名: 五氟苯基硫代异氰酸酯; 2,3,4,5,6-Pentafluorophenyl isothiocyanate; Pentafluorophenyl isothiocyanate; Pentafluorophenyl isothiocyanate 98%

登记号

• CAS号: 35923-79-6
• EC号: 252-791-9
• MDL号: MFCD00041042
• Beilstein号: 2736207
• PubChem SID: 162036825; 24887050
• PubChem CID: 123452

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.7085807
• LogD (pH = 7.4): 3.7085807
• Log P: 3.7085807
• 摩尔折射率: 44.2029 cm^3
• 极化性: 15.047848 Å^3
• 极化表面积: 12.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 109-110°C/35mm; 109-110°C/35mm; 38-39 °C/0.2 mmHg(lit.)
• 密度: 1.56; 1.560; 1.594 g/mL at 20 °C(lit.)
• 折射率: 1.5378; n20/D 1.540

安全信息

• 保存注意事项: Corrosive/Toxic/Irritant/Lachrymatory/Moisture Sensitive/Store under Argon/Keep Cold; Moisture Sensitive; MOISTURE SENSITIVE, STENCH
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2206; UN2922
• 德国WGK号: 3
• 联合国危险货物等级: 6.1; 8
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 20/21/22-34; 20/21/22-36/37/38-42
• 安全公开号: 23-26-36/37-45; 26-36/37/39-45
• TSCA收录: 否
• GHS危险品标识: GHS05; GHS06; GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H302-H312-H315-H317-H319-H332-H334-H335; H331-H302-H312-H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P305 + P351 + P338-P342 + P311
• 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 2206 6.1/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97.0% (GC); 96%; 98%
• Empirical Formula (Hill Notation): C7F5NS

详细说明

Sigma Aldrich - 76755

包装
1, 5 mL in glass bottle