Acetonitrile → Methyl 4-[(4-butylphenyl)ethynyl]benzoate

HRID 157269Notes

Reaction equation

HRID 157269 reaction equation
[Br:13][c:14]1[cH:15][cH:16][c:17]([C:18](=[O:19])[O:20][CH3:21])[cH:22][cH:23]1.[CH2:1]([CH2:2][CH2:3][CH3:4])[c:5]1[cH:6][cH:7][c:8]([C:11]#[CH:12])[cH:9][cH:10]1.[CH3:25][C:26]#[N:27].[I-:24].[Pd:28]([Cl:29])[Cl:30].[c:31]1([P:32]([c:33]2[cH:34][cH:35][cH:36][cH:37][cH:38]2)[c:39]2[cH:40][cH:41][cH:42][cH:43][cH:44]2)[cH:45][cH:46][cH:47][cH:48][cH:49]1.[c:50]1([P:51]([c:52]2[cH:53][cH:54][cH:55][cH:56][cH:57]2)[c:58]2[cH:59][cH:60][cH:61][cH:62][cH:63]2)[cH:64][cH:65][cH:66][cH:67][cH:68]1>>[CH2:1]([CH2:2][CH2:3][CH3:4])[c:5]1[cH:6][cH:7][c:8]([C:11]#[C:12][c:14]2[cH:15][cH:16][c:17]([C:18](=[O:19])[O:20][CH3:21])[cH:22][cH:23]2)[cH:9][cH:10]1

Participants

7

Reactant 6

HCID 6342AcetonitrileHCID 11776Triphenylphosphine2×HCID 12081Methyl 4-bromobenzoateHCID 24290Palladium ChlorideHCID 30165Iodide IonHCID 27751321-Butyl-4-ethynylbenzene

Product 1

HCID 57554541Methyl 4-[(4-butylphenyl)ethynyl]benzoate

Sources & evidence

ORD record
ord-43d5d2bc719d4947ac4744968d2f8a0a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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