Basic information
- CAS
1132-21-4- Standard SMILES
COc1cc(OC)cc(C(=O)O)c1- InChIKey
IWPZKOJSYQZABD-UHFFFAOYSA-N- Molecular formula
- C9H10O4
- Average molar mass
- 182.17 g/mol
- Monoisotopic mass
- 182.0579088
Overview
3,5-dimethoxybenzoic acid is a methoxybenzoic acid that is benzoic acid which is substituted by methoxy groups at positions 3 and 5. It has a role as a plant metabolite. It is a conjugate acid of a 3,5-dimethoxybenzoate.
Names & identifiers
- Preferred name
- 3,5-Dimethoxybenzoic Acid
- IUPAC
- 3,5-dimethoxybenzoic acid
- English name
- 3,5-Dimethoxybenzoic acid
- Molecular formula
- C9H10O4
- Molecular weight
- 182.17
Names & synonyms
3,5-DIMETHOXYBENZOIC ACID1132-21-4Benzoic acid, 3,5-dimethoxy-NSC 43744UNII-38MY78ECKKNSC 851438MY78ECKKNSC-43744AI3-52341CHEBI:142601NSC-8514EINECS 214-473-8
Show more names
AKOS 227-39AURORA 8636AKOS BBS-00007826TIMTEC-BB SBB007798RARECHEM AL BO 00443,5-DimethoxybenzoicOTAVA-BB BB70131916513,5-dimethoxy-benzoicaci3,5- twoMethoxybenzoic acid
DTXSID306155035-DimethoxybenzoateRefChem:9156635-Dimethoxybenzoic acidBenzoic acid, 3,5dimethoxyDTXCID2033318214-473-8InChI=1/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11
Database identifiers
- CAS
1132-21-4- PubChem CID
- 14332
- DTXSID
DTXSID3061550- ChEMBL
CHEMBL488610- ChEBI
CHEBI:142601- UNII
- 38MY78ECKK
- EC Number
- 214-473-8
- Nikkaji
- J148.047B
Properties
Computed structural properties
- XLogP
- 2.2
- 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
- 168
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Benzoic Acid Derivatives
SpringerMaterials PropertiesBoiling point
LogP2.19
Physical DescriptionBeige powder; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 178 · 178-180 °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
- solubility
- almost transparency in hot Methanol
- form
- Crystalline Powder
- pka
- 3.96 · 3.96±0.10(Predicted)
- color
- Almost white to light beige-pink
- BRN
- 511834 · 511834
- InChI
- 1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)
- InChIKey
- IWPZKOJSYQZABD-UHFFFAOYSA-N
- SMILES
- COc1cc(OC)cc(c1)C(O)=O
- LogP
- 2.19 · 2.190
- CAS DataBase Reference
- 1132 · 1132-21-4(CAS DataBase Reference)
- FDA UNII
- 38 MY78ECKK · 38MY78ECKK
- NIST Chemistry Reference
- 3 · 3,5-Dimethoxybenzoic acid(1132-21-4)
- EPA Substance Registry System
- 3 · Benzoic acid, 3,5-dimethoxy- (1132-21-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280g-P305+P351+P338
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29189090 · 29189090
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzoic acid, 3,5-dimethoxy-
Benzoic acid, 3,5-dimethoxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS] See 2-Methoxybenzoic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
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
- hazard_note
- Irritant
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280g-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 3,5-dimethoxy-: ACTIVE
Applications
Uses3,5-Dimethoxybenzoic acid (3,5-DmeoxBA) can be used as a reactant for the synthesis of:5,7-Dimethoxy-3,4-diphenylisocoumarin by coupling with diphenylacetylene.Biotin dimedone, a reagent used in the study of protein sulfenation.It can also be used as a ligand to synthesize lanthanide complexes [Ln(3,5-DmeoxBA)3(phen)]2; where phen is 1,10-phenanthroline.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 3,5-dimethoxybenzoic acid is a methoxybenzoic acid that is benzoic acid which is substituted by methoxy groups at positions 3 and 5. It has a role as a plant metabolite. It is a conjugate acid of a 3,5-dimethoxybenzoate.
Related reactions
20 records
Compound notes
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