HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.8.0
  1. Home
  2. /Reaction

Hydrochloric Acid → 3-(Aminomethyl)-5-bromobenzonitrile

HRID 564468
Notes
Print preview

Reaction equation

HRID 564468 reaction equation
[Br:1][C:2]1[CH:3]=[C:4]([CH:7]=[C:8]([CH2:10][N:11]2C(=O)C3C(=CC=CC=3)C2=O)[CH:9]=1)[C:5]#[N:6].Cl>CCO.CO>[NH2:11][CH2:10][C:8]1[CH:7]=[C:4]([CH:3]=[C:2]([Br:1])[CH:9]=1)[C:5]#[N:6]
ParticipantsProcedureWorkupSources & evidenceReaction notes

Participants

5

Reactant 2

HCID 313Hydrochloric Acid2×HCID 578134473-Bromo-5-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzonitrile

Product 1

HCID 578133373-(Aminomethyl)-5-bromobenzonitrileYield 64.4%

Reagents, catalysts & solvents 2

HCID 702EthanolSolventHCID 887MethanolSolvent

Procedure

To a suspension of 3-bromo-5-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzonitrile (3.50 g, 10.3 mmol) in EtOH (60 mL) was added N2H4H2O (85%, 1.31 g). The mixture was refluxed for 3 h. At room temperature 2 N HCl (20 mL) was added (pH=3), and the mixture was filtered and rinsed with water (20 mL×2). The filtrate was concentrated to about 50 mL and filtered again. After addition of NaHCO3 (pH=9), the filtrate was extracted with CH2Cl2 (50 mL×3). The combined extracts were washed with brine, dried over anhydrous sodium sulfate, and concentrated to give a mixture of colorless solid and colorless oil. 2N HCl in MeOH (50 mL) was added and concentrated to afford crude material as a white solid. Recrystallization from MeOH-Et2O yielded the product 3-(aminomethyl)-5-bromobenzonitrile (1.40 g, 55%) as colorless fine needles. 1H NMR (400 MHz, D2O): δ 7.92 (m, 1 H), 7.84 (m, 1 H), 7.69 (m, 1 H), 4.11 (s, 2 H); 13C NMR (400 MHz, D2O): δ 137.1, 135.9, 135.8, 131.7, 123.0, 117.7, 113.8, 42.0; MS: m/z 209.0 (M+−HCl); HPLC: retention time: 9.313 min; purity: 98.4%.

Workup

  1. temperatureThe mixture was refluxed for 3 h
  2. filtrationthe mixture was filtered
  3. washrinsed with water (20 mL×2)
  4. concentrationThe filtrate was concentrated to about 50 mL
  5. filtrationfiltered again
  6. additionAfter addition of NaHCO3 (pH=9)
  7. extractionthe filtrate was extracted with CH2Cl2 (50 mL×3)
  8. washThe combined extracts were washed with brine
  9. dry with materialdried over anhydrous sodium sulfate
  10. concentrationconcentrated
  11. customto give
  12. additiona mixture of colorless solid and colorless oil
  13. concentrationconcentrated
  14. customto afford crude material as a white solid
  15. customRecrystallization from MeOH-Et2O

Sources & evidence

ORD record
ord-9b1470e6489247e1935f098ec9610025
Source dataset
uspto-grants-2011_11
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US08067408B2

Reaction notes

Loading…

On this pageParticipantsProcedureWorkupSources & evidenceReaction notes