2-Amino-3,5-dibromobenzaldehyde CAS#: 50910-55-9; ChemWhat Code: 840267

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
Beilstein Registry NumberNo data available
Synonyms3,5-dibromo-2-amino benzaldehyde2-amino-3,5-dibromo-benzaldehyde2-Amino-3,5-dibrombenzaldehyd
Molecular FormulaC7H5Br2NO
Molecular Weight278.929
InChIInChI=1S/C7H5Br2NO/c8-5-1-4(3-11)7(10)6(9)2-5/h1-3H,10H2
InChI KeyRCPAZWISSAVDEA-UHFFFAOYSA-N
Canonical SMILESc1c(cc(c(c1C=O)N)Br)Br
Patent Information
Patent IDTitlePublication Date
CN115466212A 2-(trifluoromethyl)quinoline compound and synthesis method and application thereof2022
US4528393Derivatives having expectorant activity, the procedure for their preparation and the pharmaceutical compositions which contain them1985

Physical Data

AppearanceYellow crystalline powder
SolubilityChloroform (Slightly), Methanol (Slightly)
Flash PointNo data available
Refractive index1.6400 (estimate)
SensitivityAir Sensitive
Melting Point, °C Solvent (Melting Point)
136.2 – 138.6
137 – 139ethanol
137 – 137.5

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum1Hchloroform-d1500
Chemical shifts, Spectrum13Cchloroform-d1125
Chemical shifts, Spectrum1Hdimethylsulfoxide-d6500
Chemical shifts, Spectrum13Cdimethylsulfoxide-d6125
Chemical shifts1HCDCl3
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Comment (IR Spectroscopy)
BandsKBr1660 cm**(-1)
BandsCHCl33490 – 1665 cm**(-1)
Description (Mass Spectrometry)
fragmentation pattern, spectrum
spectrum
Description (UV/VIS Spectroscopy)Solvent (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%

Safety and Hazards

Pictogram(s)exclamation-mark
SignalWarning
GHS Hazard StatementsH302 (10.53%): Harmful if swallowed [Warning Acute toxicity, oral]
H319 (89.47%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement CodesP264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationUnder the room temperature and away from light
HS CodeNo data available
StorageKeep material sealed and store in a cool, dry place, away from sunlight and moisture.
Shelf Life2 years
Market PriceUSD
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
Use Pattern
2-Amino-3,5-dibromobenzaldehyde CAS#: 50910-55-9 is for the production of ambroxol and ambroxol EP impurity E.

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