4-Methoxysalicylic Acid
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Basic information
- CAS
2237-36-7- Standard SMILES
COc1ccc(C(=O)O)c(O)c1- InChIKey
MRIXVKKOHPQOFK-UHFFFAOYSA-N- Molecular formula
- C8H8O4
- Average molar mass
- 168.15 g/mol
- Monoisotopic mass
- 168.04225874
Overview
2-hydroxy-4-methoxybenzoic acid is a methoxybenzoic acid that is benzoic acid substituted by hydroxy and methoxy groups at positions 2 and 4, respectively. It has a role as a plant metabolite. It is a methoxybenzoic acid and a monohydroxybenzoic acid. It is a conjugate acid of a 2-hydroxy-4-methoxybenzoate.
Names & identifiers
- Preferred name
- 4-Methoxysalicylic Acid
- IUPAC
- 2-hydroxy-4-methoxybenzoic acid
- English name
- 4-Methoxysalicylic acid
- Molecular formula
- C8H8O4
- Molecular weight
- 168.15
Names & synonyms
4-Methoxysalicylic acid2-Hydroxy-4-methoxybenzoic acid2237-36-7EINECS 218-801-0DTXSID50176906NSC 94304RefChem:524846DTXCID7099397218-801-0Benzoic acid, 2-hydroxy-4-methoxy-MFCD000024502-hydroxy-4-methoxy-benzoic acid
Show more names
AKOS 210-044-MethoxysaLASISCHEM D133574-MethoxysalicylicRARECHEM AL BE 00384-Methoxysalicylic a4-METHOXYSALICILICACIDP-MethoxysalicylicAcid
2-Hydroxy-p-anisic Acid4-methoxy salicylic acid2-Hydroxy-4-methoxybenzoicacidOXYBENZONE_met0124-methoxy-salicylic acidDIOXYBENZONE_met015NCIOpen2_001552MLS000517276
Database identifiers
- CAS
2237-36-7- PubChem CID
- 75231
- DTXSID
DTXSID50176906- ChEMBL
CHEMBL507095- ChEBI
Properties
Computed structural propertiesFilling in
- XLogP
- 2
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 168
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section120.33 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 158 · 158-159 °C(lit.)
- Boiling point
- 217.07 °C · 217.07°C (rough estimate)
- Density
- 1.1816 · 1.1816 (rough estimate)
- refractive index
- 1.4611 · 1.4611 (estimate)
- RTECS
- 2270000 · DH2270000
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- soluble in Methanol
- form
- Powder
- pka
- 3.22 · 3.22±0.10(Predicted)
- color
- Off-white to beige
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 42 reports by companies from 5 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
- 3
- hs_code
- 29189900
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 26-37/39-36
- 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
Applications
Uses2-Hydroxy-4-methoxybenzoic acid (4-methoxysalicylic acid) was used in the synthesis of 1,3,4-oxadiazole derivatives.
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: 4-methoxysalicylic acid is a methoxybenzoic acid.
Related reactions
20 records
Compound notes
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