(1S,9R)-4-(pentafluorophenyl)-8-oxa-2,4λ5,5-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-3,5,11,13,15-pentaen-4-ylium; tetrafluoroboranuide

• ChemBase编号: 140075
• 分子式: C18H11BF9N3O
• 平均质量: 467.0960688
• 单一同位素质量: 467.08514637
• SMILES: [B-](F)(F)(F)F.c1ccc2c(c1)C[C@@H]1[C@H]2n2c[n+](nc2CO1)c1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: F[B-](F)(F)F.Fc1c([n+]2cn3c(n2)CO[C@H]2[C@@H]3c3ccccc3C2)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C18H11F5N3O.BF4/c19-12-13(20)15(22)18(16(23)14(12)21)26-7-25-11(24-26)6-27-10-5-8-3-1-2-4-9(8)17(10)25;2-1(3,4)5/h1-4,7,10,17H,5-6H2;/q+1;-1/t10-,17+;/m1./s1
• InChIKey: CPCMDOOTVHDRTM-CVJFODCESA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-4-(pentafluorophenyl)-8-oxa-2,4λ^5,5-triazatetracyclo[7.7.0.0^2,^6.0^1^1,^1^6]hexadeca-3,5,11,13,15-pentaen-4-ylium; tetrafluoroboranuide
• IUPAC传统名: (1S,9R)-4-(pentafluorophenyl)-8-oxa-2,4λ^5,5-triazatetracyclo[7.7.0.0^2,^6.0^1^1,^1^6]hexadeca-3,5,11,13,15-pentaen-4-ylium tetrafluoroborate
• 别名: 2-五氟苯基-6,10b-二氢-4H,5aH-5-氧代-3,10c-二氮杂-2-氮鎓环戊并[c]氟四氟硼酸盐; 5a(R),10b(S)-5a,10b-二氢-2-(五氟苯基)-4H,6H-茚并[2,1-b][1,2,4]三唑并[4,3-d][1,4]噁嗪鎓四氟硼酸; 2-Pentafluorophenyl-6,10b-dihydro-4H,5aH-5-oxo-3,10c-diaza-2-azoniacyclopenta[c]fluorine tetrafluoroborate; 5a(R),10b(S)-5a,10b-Dihydro-2-(pentafluorophenyl)-4H,6H-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazinium tetrafluoroborate

登记号

• CAS号: 872143-57-2
• MDL号: MFCD08457666
• PubChem SID: 24885239; 162234319
• PubChem CID: 11547236

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1882639
• LogD (pH = 7.4): 1.1882639
• Log P: 1.1882639
• 摩尔折射率: 85.1815 cm^3
• 极化性: 31.516054 Å^3
• 极化表面积: 30.93 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

• 熔点: 233-237 °C

安全信息

• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 1759
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 34
• 安全公开号: 26-36/37/39-45
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314
• GHS警示性声明: P280-P305 + P351 + P338-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 2
• 保存温度: 2-8°C

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C18H11BF9N3O

详细说明

Sigma Aldrich - 674788

包装
250 mg in glass bottle