3-Formylsalicylic acid
Basic information
- CAS
610-04-8- Standard SMILES
O=Cc1cccc(C(=O)O)c1O- InChIKey
YOEUNKPREOJHBW-UHFFFAOYSA-N- Molecular formula
- C8H6O4
- Average molar mass
- 166.13 g/mol
- Monoisotopic mass
- 166.02660867
Overview
3-formylsalicylic acid is a hydroxybenzoic acid that is salicylic acid in which the hydrogen at position 3 is substituted by a formyl group. It is an aldehyde, a monohydroxybenzoic acid and a member of phenols. It is functionally related to a salicylic acid.
Names & identifiers
- Preferred name
- 3-Formylsalicylic acid
- IUPAC
- 3-formyl-2-hydroxybenzoic acid
- English name
- 3-FORMYLSALICYLIC ACID, 97
- Molecular formula
- C8H6O4
- Molecular weight
- 166.13
Names & synonyms
3-Formylsalicylic acid610-04-82-Hydroxyisophthalaldehydic acidIsophthalaldehydic acid, 2-hydroxy-CHEBI:34334DTXSID80209852RefChem:502092DTXCID301323433-Formyl-2-hydroxybenzoic acid3-FORMYLSALICYLIC ACID, 97MFCD001431652-hydroxy-3-formylbenzoic acid
Show more names
3-FORMYLSALICYLIC ACID 97%
3-Carboxy-2-hydroxybenzaldehydeBenzoic acid, 3-formyl-2-hydroxy-Epitope ID:613404Oprea1_234180carboxy-2-hydroxybenzaldehyde3-Formyl-2-hydroxybenzoicacidSCHEMBL348314orb2283078
Database identifiers
- CAS
610-04-8- PubChem CID
- 69117
- DTXSID
DTXSID80209852- ChEBI
CHEBI:34334- EC Number
- 684-827-8
- Nikkaji
- J765.258E
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 189
Physicochemical properties
- Melting point
- 177.5 °C · 177.5°C
- Boiling point
- 214.32 °C · 214.32°C (rough estimate)
- Density
- 1.2208 · 1.2208 (rough estimate)
- refractive index
- 1.4611 · 1.4611 (estimate)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- Soluble in DMSO
- form
- A crystalline solid
- pka
- 2.49 · 2.49±0.10(Predicted)
- color
- Off-white to yellow
- CAS DataBase Reference
- 610 · 610-04-8
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- HS Code
- 2918999090 · 2918999090
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2918999090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses3-Formylsalicylic acid is a noncompetitive estrone sulfatase inhibitor with an IC50 value of 0.15 mM, a Ki value of 0.12 mM. 3-Formylsalicylic acid shows a low acute toxicity[1].
Additional notes
DefinitionChEBI: A hydroxybenzoic acid that is salicylic acid in which the hydrogen at position 3 is substituted by a formyl group.
Suppliers
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Related reactions
1 records
Compound notes
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