12777-30-9 (单硬脂酸甘油酯,Benzenesulfonic acid,2-[2-[1-(2-chloro-6-methylphenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]-4-[[(3-chloro-1-oxido-1,2,4-benzotriazin-7-yl)carbonyl]amino]-,sodium salt (1:1))

CAS号:
12777-30-9
中文名称:
单硬脂酸甘油酯
英文名称:
Benzenesulfonic acid,2-[2-[1-(2-chloro-6-methylphenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]-4-[[(3-chloro-1-oxido-1,2,4-benzotriazin-7-yl)carbonyl]amino]-,sodium salt (1:1)
分子式:
C25H17Cl2N8NaO6S
分子量:
651.413251638412

单硬脂酸甘油酯(12777-30-9)名称与标识符

名称

中文别名:
C.I.酸性黄127;单硬脂酸甘油酯;
英文别名:
Benzenesulfonic acid,2-[2-[1-(2-chloro-6-methylphenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]-4-[[(3-chloro-1-oxido-1,2,4-benzotriazin-7-yl)carbonyl]amino]-,sodium salt (1:1);Benzenesulfonic acid,2-[2-[1-(2-chloro-6-methylphenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]-4-[[(3-chloro-1-o;sodium 4-[[(3-chloro-1,2,4-benzotriazin-7-yl)carbonyl]amino]-2-[[1-(6-chloro-o-tolyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]benzenesulphonate N4-oxide;Benzenesulfonic acid, 2-((1-(2-chloro-6-methylphenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)azo)-4-(((3-chloro-1-oxido-1,2,4-benzotriazin-7-yl)carbonyl)amino)-, monosodium salt;Benzenesulfonic acid, 2-(2-(1-(2-chloro-6-methylphenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)diazenyl)-4-(((3-chloro-1-oxido-1,2,4-benzotriazin-7-yl)carbonyl)amino)-, sodium salt (1:1);Sodium 4-(((3-chloro-1,2,4-benzotriazin-7-yl)carbonyl)amino)-2-((;Benzenesulfonic acid,4-[[(3-chloro-1,2,4-benzotriazin-7-yl)carbonyl] amino]-2-[[1-(2-chloro-6-methylphenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]-,N-4-oxide,monosodium salt;C.I.19005;C.I. Acid Yellow 127;3-Chloro-7-[[[3-[[1-(2-chloro-6-methylphenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]-4-(sodiosulfo)phenyl]amino]carbonyl]-1,2,4-benzotriazine 1-oxide;Benzenesulfonic acid, 2-1-(2-chloro-6-methylphenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-ylazo-4-(3-chloro-1-oxido-1,2,4-benzotriazin-7-yl)carbonylamino-, monosodium salt;Benzenesulfonic acid, 4-[[(3-chloro-1,2,4-benzotriazin-7-yl)carbonyl] amino]-2-[[1-(2-chloro-6-methylphenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]-, N-4-oxide, monosodium salt;12777-30-9;sodium;2-[[1-(2-chloro-6-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-[(3-chloro-1-oxido-1,2,4-benzotriazin-1-ium-7-carbonyl)amino]benzenesulfonate;DTXSID00884544;

标识符

InChIKey:
BZQHBLAHMKJADO-FJISBNMDSA-M
Inchi:
1S/C25H18Cl2N8O6S.Na/c1-12-4-3-5-16(26)22(12)34-24(37)21(13(2)32-34)31-30-18-11-15(7-9-20(18)42(39,40)41)28-23(36)14-6-8-17-19(10-14)35(38)33-25(27)29-17;/h3-11,21H,1-2H3,(H,28,36)(H,39,40,41);/q;+1/p-1/b31-30+;
SMILES:
ClC1=CC=CC(C)=C1N1C(C(C(C)=N1)/N=N/C1C=C(C=CC=1S(=O)(=O)[O-])NC(C1=CC=C2C(=C1)[N+](=NC(=N2)Cl)[O-])=O)=O.[Na+]

单硬脂酸甘油酯(12777-30-9)物化性质

实验特性

  • PSA : 191.55
  • 沸点 : °Cat760mmHg
  • 闪点 : °C
  • 密度 : g/cm3

计算特性

  • 精确分子量 : 652.04267
  • 氢键供体数量 : 3
  • 氢键受体数量 : 11
  • 可旋转化学键数量 : 6
  • 同位素质量 : 652.042
  • 重原子数量 : 43
  • 复杂度 : 1270
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 1
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 2
  • 拓扑分子极性表面积 : 200A^2