HRID2399298

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID76616

Octane, 1-isocyanato-

C9H17NO

结构：Nc1cc(C(F)(F)F)ccc1Oc1ccccc1C(=O)[O-].OC(c1ccccc1)c1ccccc1

HCID131719119

未命名化合物

PRODUCTS

生成物

结构：CCCCCCCCNC(=O)Nc1cc(C(F)(F)F)ccc1Oc1ccccc1C(=O)[O-].OC(c1ccccc1)c1ccccc1

HCID131719121

未命名化合物

AUXILIARIES

试剂、催化剂与溶剂

溶剂HCID1049

Pyridine

C5H5N

PROCEDURE

实验过程

Benzhydrol 2-(2-amino-4-trifluoromethylphenoxy)benzoate (700 mg, 0.0015 mol) was dissolved in pyridine and octylisocyanate (412 mg, 0.0027 mol) was added to the mixture at room temperature and stirred for three hours. The solvent was evaporated and the residue was flash chromatographed (silica gel, ethyl acetate/hexane) to give the title compound. 1H NMR (250 MHz, CDCl3) δ8.7 (s, 1H), 8.2 (s, 1H), 7.95 (d, 1H), 7.29 (m, 10H), 7.12 (s, 1H), 7.1 (d, 1H), 7.0 (s, 1H), 6.9 (d, 1H), 4.8 (s, 1H), 3.1 (dd, 1H), 1.28 (s, 14H), 0.85 (t, 3H).

WORKUP

后处理

customThe solvent was evaporated
customchromatographed (silica gel, ethyl acetate/hexane)

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9c438e17448644be9550f2e893b85329
来源数据集: uspto-grants-1995_09
DOI: 10.6084/m9.figshare.5104873.v1
专利: US05447957
来源说明: uspto-grants-1995_09

反应 SMILES

[CH:1]([OH:14])([C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[NH2:15][C:16]1[CH:31]=[C:30]([C:32]([F:35])([F:34])[F:33])[CH:29]=[CH:28][C:17]=1[O:18][C:19]1[CH:27]=[CH:26][CH:25]=[CH:24][C:20]=1[C:21]([O-:23])=[O:22].[CH2:36]([N:44]=[C:45]=[O:46])[CH2:37][CH2:38][CH2:39][CH2:40][CH2:41][CH2:42][CH3:43]>N1C=CC=CC=1>[CH:1]([OH:14])([C:8]1[CH:9]=[CH:10][CH:11]=[CH:12][CH:13]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH2:36]([NH:44][C:45](=[O:46])[NH:15][C:16]1[CH:31]=[C:30]([C:32]([F:33])([F:34])[F:35])[CH:29]=[CH:28][C:17]=1[O:18][C:19]1[CH:27]=[CH:26][CH:25]=[CH:24][C:20]=1[C:21]([O-:23])=[O:22])[CH2:37][CH2:38][CH2:39][CH2:40][CH2:41][CH2:42][CH3:43]