Basic information
- CAS
90-59-5- Standard SMILES
O=Cc1cc(Br)cc(Br)c1O- InChIKey
JHZOXYGFQMROFJ-UHFFFAOYSA-N- Molecular formula
- C7H4Br2O2
- Average molar mass
- 279.91 g/mol
- Monoisotopic mass
- 277.85780357
Overview
structure in Merck Index, 9th ed, #2995
Names & identifiers
- Preferred name
- 3,5-Dibromosalicylaldehyde
- IUPAC
- 3,5-dibromo-2-hydroxybenzaldehyde
- English name
- 3,5-Dibromosalicylaldehyde
- Molecular formula
- C7H4Br2O2
- Molecular weight
- 279.91
Names & synonyms
3,5-DIBROMOSALICYLALDEHYDE3,5-Dibromo-2-hydroxybenzaldehyde90-59-57A260PBI3ANSC-6221DTXSID1021796RefChem:91447DTXCID601796202-003-4DalydeBenzaldehyde, 3,5-dibromo-2-hydroxy-3,5-Dibromosalicylaldeyde
Show more names
AKOS B028985AKOS BBS-00003256OTAVA-BB BB7018801957SALOR-INT L497649-1EALABOTEST-BB LT00137784DibroMosalicylaldehydeDembrexine EP Impurity C5-DibroMosalicylaldehyde
2-Hydroxy-3,5-dibromobenzaldehydeMFCD00003318Salicylaldehyde, 3,5-dibromo-4,6-Dibromo-2-formylphenol; Dalyde; NSC 62213,5-dibromo-2-hydroxy-benzaldehydeSalicylaldehyde,5-dibromo-3,5-dibromo-salicylaldehydeCHEMBL229251
Database identifiers
- CAS
90-59-5- PubChem CID
- 7024
- DTXSID
DTXSID1021796- ChEMBL
CHEMBL229251- UNII
- 7A260PBI3A
- EC Number
- 202-003-4
- Nikkaji
- J4.323K
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 151
Physicochemical properties
- Melting point
- 82 · 82-83.5 °C (lit.)
- Boiling point
- 261.2 · 261.2±35.0 °C(Predicted)
- Density
- 1.9661 · 1.9661 (rough estimate)
- refractive index
- 1.497 · 1.4970 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- 25 mg/mL, · methanol: soluble25mg/mL, clear, yellow to brown
- pka
- 6.08 · 6.08±0.23(Predicted)
- form
- Crystalline Powder
- color
- Yellow to yellow-brown
- Water Solubility
- 25 mg/mL · Soluble in methanol 25 mg/mL. Insoluble in water.
- Sensitive
- Air Sensitive
- Merck
- 14 · 14,3027
- BRN
- 1424739 · 1424739
- InChI
- 1S/C7H4Br2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H
- InChIKey
- JHZOXYGFQMROFJ-UHFFFAOYSA-N
- SMILES
- Oc1c(Br)cc(Br)cc1C=O
- CAS DataBase Reference
- 90 · 90-59-5(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 7 A260PBI3A · 7A260PBI3A
- NIST Chemistry Reference
- 3 · 3,5-Dibromosalicylaldehyde(90-59-5)
- EPA Substance Registry System
- 3 · Benzaldehyde, 3,5-dibromo-2-hydroxy- (90-59-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335-H400
- Precautionary statements
- 273 · P273-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39-24/25
- RIDADR
- 3077 · UN 3077 9 / PGIII
- WGK Germany
- 3 · 3
- RTECS
- 5609000 · CU5609000
- HazardClass
- 9 · 9
- PackingGroup
- III
- HS Code
- 29130000 · 29130000
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 1 Eye · Aquatic Acute 1Eye Irrit. 2Skin Irrit. 2STOT SE 3
- REACH Registrations
- Active
- Limited Quantities
- 5 kg · 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (92.5%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 53 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 12-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19749
Hazard Classes and CategoriesSkin Irrit. 2 (92.5%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- CU5609000
- ridadr
- UN 3077 9 / PGIII
- hs_code
- 29130000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xi
- safety_code
- 26-37/39-24/25
- hazard_class
- 9
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335-H400
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Active
- Hazard Classifications
- Aquatic Acute 1Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P273-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses3,5-Dibromosalicylaldehyde reacts with alkyl cyanoacetates in the presence of ammonium acetate to yield 4H- chromenes. It can be used in the synthesis of Schiff base and can be used as reactant for synthesis of Schiff base ligands which forms mononuclear complexes with copper(II), nickel(II), zinc(II) and cobalt(II).
General Description3,5-Dibromosalicylaldehyde reacts with alkyl cyanoacetates in the presence of ammonium acetate to yield 4H- chromenes.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
22 records
Compound notes
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