1,17,17-trimethyl-6,14-dinitro-2-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11,13,15-hexaene

• ChemBase编号: 157234
• 分子式: C18H17N3O5
• 平均质量: 355.34468
• 单一同位素质量: 355.11682066
• SMILES: CC1(c2cc(ccc2N2C1(Oc1ccc(cc1C2)[N+](=O)[O-])C)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)C(C)(C)C1(N2Cc2c(O1)ccc(c2)[N+](=O)[O-])C
• InChI: InChI=1S/C18H17N3O5/c1-17(2)14-9-13(21(24)25)4-6-15(14)19-10-11-8-12(20(22)23)5-7-16(11)26-18(17,19)3/h4-9H,10H2,1-3H3
• InChIKey: UCOSCQHFNIEATI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,17,17-trimethyl-6,14-dinitro-2-oxa-10-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-3,5,7,11,13,15-hexaene
• IUPAC传统名: 1,17,17-trimethyl-6,14-dinitro-2-oxa-10-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-3,5,7,11,13,15-hexaene
• 别名: 5a,6-二氢-5a,6,6-三甲基-2,8-二硝基-12H-吲哚[2,1-b][1,3]苯并恶嗪; 5a,6-Dihydro-5a,6,6-trimethyl-2,8-dinitro-12H-indolo[2,1-b][1,3]benzoxazine

登记号

• CAS号: 1023640-20-1
• MDL号: MFCD16652524
• PubChem SID: 162251371
• PubChem CID: 71312433

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.713338
• LogD (pH = 7.4): 4.713338
• Log P: 4.713338
• 摩尔折射率: 96.1815 cm^3
• 极化性: 35.028362 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥96.0% (HPLC)
• 级别: for photometric determination of cyanide; Selectophore™
• 适用性: suitable for determination of cyanide
• Empirical Formula (Hill Notation): C18H17N3O5

详细说明

Sigma Aldrich - 94979

Application
The colorimetric dye exhibits a linear working range from 10-6 to 10-5M and is therefore sufficient to monitor micromolar concentrations of cyanide. It shows a very fast response within 30s and can also be detected by the naked eye.
法律信息
Selectophore 商标 Sigma-Aldrich GmbH