2,4,5-Trihydroxybenzaldehyde
Basic information
- CAS
35094-87-2- Standard SMILES
O=Cc1cc(O)c(O)cc1O- InChIKey
WNCNWLVQSHZVKV-UHFFFAOYSA-N- Molecular formula
- C7H6O4
- Average molar mass
- 154.12 g/mol
- Monoisotopic mass
- 154.02660867
Names & identifiers
- Preferred name
- 2,4,5-Trihydroxybenzaldehyde
- IUPAC
- 2,4,5-trihydroxybenzaldehyde
- English name
- 2,4,5-Trihydroxybenzaldehyde
- Molecular formula
- C7H6O4
- Molecular weight
- 154.12
Names & synonyms
2,4,5-trihydroxybenzaldehyde35094-87-2benzaldehyde, 2,4,5-trihydroxy-DTXSID60349164RefChem:442786DTXCID20300236626-789-7918-774-1InChI=1/C7H6O4/c8-3-4-1-6(10)7(11)2-5(4)9/h1-3,9-11MFCD000165924,5-dihydroxy-salicylaldehydeBDBM152419
Show more names
Benserazide Impurity 175-Formylbenzene-1,2,4-triol2,4,5-Trihydroxybenzaldehyde,99%2,4,5-Trihydroxybenzaldehyde 99%2,4,5-Trihydroxybenzaldehyde, 99% 1GR
2,4,5-Trihydroxybenzaldehyde, 99%MS-20146SY048483T1766T72345FT-0609811SCHEMBL441302CHEMBL3415884
Database identifiers
- CAS
35094-87-2- PubChem CID
- 643387
- DTXSID
DTXSID60349164- ChEMBL
CHEMBL3415884- EC Number
- 626-789-7、918-774-1
- Nikkaji
- J308.268G
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
- 147
Physicochemical properties
- Melting point
- 223 · 223-225 °C (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.
- Inert atmosphere,Room Temperature
- form
- Crystalline Powder
- pka
- 7.41 · 7.41±0.23(Predicted)
- color
- Yellow to brown or khaki
- Sensitive
- Air Sensitive
- BRN
- 2250084 · 2250084
- InChI
- InChI=1S/C7H6O4/c8-3-4-1-6(10)7(11)2-5(4)9/h1-3,9-11H
- InChIKey
- WNCNWLVQSHZVKV-UHFFFAOYSA-N
- SMILES
- C(=O)C1=CC(O)=C(O)C=C1O
- CAS DataBase Reference
- 35094 · 35094-87-2(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationBenzaldehyde, 2,4,5-trihydroxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- 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
Chemistry & industry
Applications
Uses2,4,5-Trihydroxybenzaldehyde may be used in the synthesis of:2,4,5-tribenzyloxybenzaldehyde2,4,5-trihydroxybenzaldehyde N-(diphenylmethylene)hydrazine2-hydroxy-4,5-dimethoxybenzaldehyde
Uses2,4,5-Trihydroxybenzaldehyde is a useful reactant for the preparation of bis-indolylmethanes as a potential for β-glucuronidase inhibitors.
General Description2,4,5-Trihydroxybenzaldehyde (2,4,5-THBA) is a tri-substituted benzaldehyde that can be prepared from sesamol. Its free radical-quenching ability, antioxidant bioactivity and cytotoxicity have been assessed. 2,4,5-THBA has been identified as one of the components in the ethyl acetate extract of Beta vulgaris var. cicla seeds. The freezing point, boiling point, density and refractive index of 2,4,5-THBA are 499.65K, 510.61K, 1.3725g/cm3 and 1.6400, respectively.
Upstream & downstream products
Upstream raw materials
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Related reactions
3 records
Compound notes
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