4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile

• ChemBase编号: 105487
• 分子式: C16H14N2O2
• 平均质量: 266.29456
• 单一同位素质量: 266.1055277
• SMILES: O=c1oc2c3CCCN4CCCc(cc2cc1C#N)c34
• Canonical SMILES: N#Cc1cc2cc3CCCN4c3c(c2oc1=O)CCC4
• InChI: InChI=1S/C16H14N2O2/c17-9-12-8-11-7-10-3-1-5-18-6-2-4-13(14(10)18)15(11)20-16(12)19/h7-8H,1-6H2
• InChIKey: LGDDFMCJIHJNMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile; 4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile
• IUPAC传统名: 4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile; 4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile
• 别名: Coumarin 337; COUMARIN 337

登记号

• CAS号: 55804-68-7
• EC号: 259-827-2
• MDL号: MFCD00051332
• PubChem SID: 162092826; 24864498
• PubChem CID: 72654

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6678073
• LogD (pH = 7.4): 2.672121
• Log P: 2.6721764
• 摩尔折射率: 76.852 cm^3
• 极化性: 27.960884 Å^3
• 极化表面积: 53.33 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: 250 °C (dec.)(lit.)
• 紫外吸收波长: λmax 443 nm

安全信息

• 保存条件: Room Temperature (15-30°C)
• 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

• 主要成分: Dye content, 99%
• Empirical Formula (Hill Notation): C16H14N2O2

详细说明

MP Biomedicals - 02190363

Laser Grade
Suitable for use as laser dye.
Warning: Causes irritation. Avoid contact with eyes, skin, clothing.

Sigma Aldrich - 393010

Application
Suitable as a laser dye