2,4-Dimethoxybenzoic acid
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Basic information
- CAS
91-52-1- Standard SMILES
COc1ccc(C(=O)O)c(OC)c1- InChIKey
GPVDHNVGGIAOQT-UHFFFAOYSA-N- Molecular formula
- C9H10O4
- Average molar mass
- 182.17 g/mol
- Monoisotopic mass
- 182.0579088
Overview
2,4-Dimethoxybenzoic acid has been reported in Aconitum kongboense and Salvia candidissima with data available.
Names & identifiers
- Preferred name
- 2,4-Dimethoxybenzoic acid
- IUPAC
- 2,4-dimethoxybenzoic acid
- English name
- 2,4-Dimethoxybenzoic acid
- Molecular formula
- C9H10O4
- Molecular weight
- 182.17
Names & synonyms
2,4-DIMETHOXYBENZOIC ACID91-52-1Benzoic acid, 2,4-dimethoxy-5699CY3NQJNSC-6316DTXSID105902624-Dimethoxybenzoate2,4-dimethoxybenzoateRefChem:8248324-Dimethoxybenzoic acidDTXCID5048718202-074-1
Show more names
2,4-Dimethoxybenzoic4-DiMethoxybenzoic acid2,4-dimethoxy-benzoicaci2,4-DimethoxybeRARECHEM AL BO 0028DIMETHOXYBENZOIC-2,4 ACIDDIMETHOXYBENZOIC ACID,2,4-
GPVDHNVGGIAOQT-UHFFFAOYSA-NInChI=1/C9H10O4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3,(H,10,112.4-dimethoxybenzoic acidMFCD00002434NSC 63162,4 dimethoxybenzoic acid2, 4-dimethoxybenzoic acid2,4-di-methoxybenzoic acid
Database identifiers
- CAS
91-52-1- PubChem CID
- 7052
- DTXSID
DTXSID1059026- ChEMBL
CHEMBL463921- UNII
- 5699CY3NQJ
- EC Number
- 202-074-1
- Nikkaji
- J181.464H
Properties
Computed structural propertiesFilling in
- XLogP
- 1.6
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 180
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 107 · 107-109 °C (lit.)
- Boiling point
- 275.56 °C · 275.56°C (rough estimate)
- Density
- 1.2481 · 1.2481 (rough estimate)
- refractive index
- 1.45 · 1.4500 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- Powder
- pka
- 4.36 · 4.36±0.10(Predicted)
- color
- White to off-white
- Water Solubility
- slightly soluble
- BRN
- 2210860 · 2210860
- InChI
- 1S/C9H10O4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3,(H,10,11)
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 (97.8%): 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
Regulatory InformationBenzoic acid, 2,4-dimethoxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (97.8%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29189090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338-P280g-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 2,4-dimethoxy-: ACTIVE
Applications
UsesYttrium and heavy lanthanide complexes is synthesised with 2, 4-dimethoxybenzoic acid and thermal and spectral features is studied. In the case of the electron-rich aromatic system 2,4-dimethoxybenzoic acid reduction of the intermediate HOBt ester is slow, and good.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
78 records
Compound notes
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