Basic information
- CAS
487-70-7- Standard SMILES
O=Cc1c(O)cc(O)cc1O- InChIKey
BTQAJGSMXCDDAJ-UHFFFAOYSA-N- Molecular formula
- C7H6O4
- Average molar mass
- 154.12 g/mol
- Monoisotopic mass
- 154.02660867
Overview
2,4,6-trihydroxybenzaldehyde is a carboxylic ester. It is functionally related to a phloroglucinol.
Names & identifiers
- Preferred name
- 2,4,6-Trihydroxybenzaldehyde
- IUPAC
- 2,4,6-trihydroxybenzaldehyde
- English name
- 2,4,6-Trihydroxybenzaldehyde
- Molecular formula
- C7H6O4
- Molecular weight
- 154.12
Names & synonyms
2,4,6-Trihydroxybenzaldehyde487-70-7PhloroglucinaldehydePhloroglucinol aldehydeNSC-38610I70C45KRO9WLH-113RefChem:82124207-663-7Benzaldehyde, 2,4,6-trihydroxy-FormylphloroglucinalFormylphloroglucinol
Show more names
NSC 38610PhlorogluchnaldehydeGuaiacol Impurity 15Benserazide Impurity 182,4,6-trihydroxy-benzaldehyd
MFCD00003329PhloroglucinolcarboxaldehydeEINECS 207-663-7NSC38610UNII-I70C45KRO9Benzaldehyde,4,6-trihydroxy-2,4,6-trihydroxy-benzaldehydeAKOS015899852
Database identifiers
- CAS
487-70-7- PubChem CID
- 68099
- DTXSID
DTXSID90197594- ChEMBL
CHEMBL2403487- ChEBI
CHEBI:189728- UNII
- I70C45KRO9
- EC Number
- 207-663-7
- Nikkaji
- J148.960G
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 135
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 195 °C · 195 °C (dec.)(lit.)
- Boiling point
- 237.46 °C · 237.46°C (rough estimate)
- Density
- 1.3725 · 1.3725 (rough estimate)
- refractive index
- 1.64 · 1.6400 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightlly, Heated)
- form
- Solid
- pka
- 7.37 · 7.37±0.23(Predicted)
- color
- Orange to Dark Orange
- Water Solubility
- Soluble in water.
- Sensitive
- Air Sensitive
- BRN
- 2254429 · 2254429
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- rtecs
- CU8440000
- hs_code
- 29124990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
Metabolism/Metabolites2,4,6-Trihydroxybenzaldehyde is a known human metabolite of Cyanidin.
Applications
UsesReactant involved in the synthesis of biologically active molecules including:• ;2,4,6-trichlorophenyl hydrazones with potential inhibition of protein glycation1• ;Esculentoside A derivatives with haemolytic activity and LPS-induced nitric oxide production inhibition2• ;α-Nucleophiles for hydrolysis of organophosphorus nerve agents3• ;Xanthine oxidase inhibitors4• ;Non-complexes Schiff base hydrazones5• ;Methylated (±)-epigallocatechin gallate library for anticancer activity studies6
Uses2,4,6-Trihydroxybenzaldehyde is a reactant involved in the synthesis of 2,4,6-trichlorophenyl hydrazones with potential inhibition of protein glycation and Xanthine oxidase inhibitors.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
9 records
Compound notes
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