2-Amino-3,5-dibromobenzaldehyde CAS#: 50910-55-9; ChemWhat Code: 1411689

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name2-Amino-3,5-dibromobenzaldehyde
IUPAC Name2-amino-3,5-dibromobenzaldehyde  
Molecular StructureStructure of 2-Amino-3,5-dibromobenzaldehyde CAS 50910-55-9
CAS Registry Number 50910-55-9
EINECS Number256-841-0
MDL NumberMFCD00671100
Synonyms2-Amino-3,5-dibromobenzaldehyde
50910-55-9
2-amino-3,5-dibromo-benzaldehyde
3,5-DIBROMO-2-AMINOBENZALDEHYDE
3,5-Dibromoanthranilaldehyde
Benzaldehyde, 2-amino-3,5-dibromo-
C7H5Br2NO
MFCD00671100
EINECS 256-841-0
EC 256-841-0
BROMHEXINE IMPURITY B
Bromhexine EP Impurity B
SCHEMBL285148
C7-H5-Br2-N-O
DTXSID70198943
AMY16465
BCP06911
STL450950
Benzaldehido, 2-amino-3,5-dibromo-
AKOS015854696
2-Amino-3,5-dibromobenzaldehyde, 97%
AC-10733
AC-31356
AS-12042
BP-12420
SY038949
CS-0030731
D2625
FT-0611038
EN300-136846
F12175
A828361
W-105925
Ambroxol EP Impurity E; 2-Amino-3,5-dibromobenzaldehyde
Z1269136164
Molecular FormulaC7H5Br2NO
Molecular Weight278.93
InChIInChI=1S/C7H5Br2NO/c8-5-1-4(3-11)7(10)6(9)2-5/h1-3H,10H2  
InChI KeyRCPAZWISSAVDEA-UHFFFAOYSA-N  
Canonical SMILESC1=C(C=C(C(=C1C=O)N)Br)Br 
Patent Information
Patent IDTitlePublication Date
 CN1154662122-trifluoromethyl quinoline compound as well as synthesis method and application thereof2022
 CN110684031Asymmetric synthesis method of trans-tetrahydropyrine and tetrahydroquinoline derived chiral compound2020
CN109096196Preparation method and application of 2-amino-3,5-bibromobenzyl intermediate compound2018

Physical Data

AppearanceYellow Crystalline Powder
Melting Point, °C Solvent (Melting Point)
136.2 – 138.6
137 – 139ethanol
135 – 136ethanol
137 – 137.5

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum1Hdimethylsulfoxide-d6400
Chemical shifts, Spectrum13Cdimethylsulfoxide-d6125
Chemical shifts, Spectrum1Hchloroform-d1500
Chemical shifts, Spectrum13Cchloroform-d1125
Chemical shifts, Spectrum1Hchloroform-d1300
Description (IR Spectroscopy)Solvent (IR Spectroscopy)
BandsKBr
BandsCHCl3
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Comment (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nm
Absorption maximamethanol234, 261.5

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 2-Amino-3,5-dibromobenzaldehyde CAS 50910-55-9

ConditionsYield
With bromine; potassium bromide In water91.1%
With bromine; potassium bromide In ethanol; water at 20℃; for 1h; Temperature;91.9%
With bromine; potassium bromide In ethanol; water for 1h; Ambient temperature;80%
Experimental Procedure
Stir and mix ethanol and o-aminobenzaldehyde at a molar ratio of 5:1;2. Add a solution of bromine, potassium bromide and water to the reaction solution with stirring, wherein the molar ratio of o-aminobenzaldehyde, bromine and potassium bromide is 1:1.9:9, and the dripping time is 40 minutes;3. Stir the reaction at 20°C for 1 hour and follow the progress of the reaction with high performance liquid chromatography (HPLC);4. Continue adding excess saturated sodium bicarbonate solution to the reaction mixture and stir until solid precipitates and obtain 2-amino-3,5-dibromobenzaldehyde by filtration. The yield of 2-amino-3,5-dibromobenzaldehyde was 91.9%.

Safety and Hazards

No data available


Other Data

TransportationKeep material sealed and store in cool, dry place, away from sunlight and moisture.
HS Code
StorageKeep material sealed and store in cool, dry place, away from sunlight and moisture.
Shelf Life2 years
Market Price
Druglikeness
Lipinski rules component
Molecular Weight278.931
logP2.926
HBA2
HBD1
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)43.09
Rotatable Bond (RotB)1
Matching Veber Rules2
Toxicity/Safety Pharmacology
Quantitative Results
Use Pattern
2-Amino-3,5-dibromobenzaldehyde CAS#: 50910-55-9 can serve as an intermediate in organic synthesis. It can participate in various chemical reactions such as amination, electrophilic substitution, condensation reactions, etc., to construct the framework of complex organic molecules or synthesize target compounds.

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