Hexane → 2-Fluoro-4(2,2,4,4-tetramethyl-chroman-6yl-ethynyl)-benzoic acid methyl ester

HRID 1202687Notes

Reaction equation

HRID 1202687 reaction equation
[C:1](#[CH:2])[c:3]1[cH:4][c:5]2[c:10]([cH:11][cH:12]1)[O:9][C:8]([CH3:13])([CH3:14])[CH2:7][C:6]2([CH3:15])[CH3:16].[CH2:29]([N:30]([CH2:31][CH3:32])[CH2:33][CH3:34])[CH3:35].[CH3:17][O:18][C:19]([c:20]1[c:21]([F:27])[cH:22][c:23]([I:26])[cH:24][cH:25]1)=[O:28].[CH3:36][CH2:37][O:38][C:39](=[O:40])[CH3:41].[CH3:42][CH2:43][CH2:44][CH2:45][CH2:46][CH3:47].[Cu:48][I:49].[Pd:50]([Cl:51])[Cl:52].[c:53]1([P:54]([c:55]2[cH:56][cH:57][cH:58][cH:59][cH:60]2)[c:61]2[cH:62][cH:63][cH:64][cH:65][cH:66]2)[cH:67][cH:68][cH:69][cH:70][cH:71]1.[c:72]1([P:73]([c:74]2[cH:75][cH:76][cH:77][cH:78][cH:79]2)[c:80]2[cH:81][cH:82][cH:83][cH:84][cH:85]2)[cH:86][cH:87][cH:88][cH:89][cH:90]1>>[C:1](#[C:2][c:23]1[cH:22][c:21]([F:27])[c:20]([C:19]([O:18][CH3:17])=[O:28])[cH:25][cH:24]1)[c:3]1[cH:4][c:5]2[c:10]([cH:11][cH:12]1)[O:9][C:8]([CH3:13])([CH3:14])[CH2:7][C:6]2([CH3:15])[CH3:16]

Participants

9

Reactant 8

HCID 8058HexaneHCID 8471TriethylamineHCID 8857Ethyl AcetateHCID 11776Triphenylphosphine2×HCID 24290Palladium ChlorideHCID 24350Copper(1+) iodide; Copper(I) iodide; Cuprous iodide; Cuprous iodide (CuI)HCID 156611382,2,4,4-Tetramethyl-6-ethynylchromanHCID 22568800Methyl 2-fluoro-4-iodobenzoate

Product 1

HCID 695488832-Fluoro-4(2,2,4,4-tetramethyl-chroman-6yl-ethynyl)-benzoic acid methyl ester

Sources & evidence

ORD record
ord-8cd46c92d15f4240ab2d5b60a2e5aaaa
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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