3,4,5-Trimethoxyphenylacetic acid
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Basic information
- CAS
951-82-6- Standard SMILES
COc1cc(CC(=O)O)cc(OC)c1OC- InChIKey
DDSJXCGGOXKGSJ-UHFFFAOYSA-N- Molecular formula
- C11H14O5
- Average molar mass
- 226.23 g/mol
- Monoisotopic mass
- 226.08412355
Overview
2-(3,4,5-trimethoxyphenyl)acetic acid is a member of methoxybenzenes.
Names & identifiers
- Preferred name
- 3,4,5-Trimethoxyphenylacetic acid
- IUPAC
- 2-(3,4,5-trimethoxyphenyl)acetic acid
- English name
- 3,4,5-Trimethoxyphenylacetic acid
- Molecular formula
- C11H14O5
- Molecular weight
- 226.23
Names & synonyms
3,4,5-Trimethoxyphenylacetic acid951-82-6Benzeneacetic acid, 3,4,5-trimethoxy-K1HZ43C68YNSC-130961DTXSID60241755NSC-91017RefChem:485779DTXCID90164246213-456-22-(3,4,5-trimethoxyphenyl)acetic acid(3,4,5-trimethoxyphenyl)acetic acid
Show more names
3,4,5-TrimethoxyphenyLTIMTEC-BB SBB003317RARECHEM AL BO 0126LABOTEST-BB LT00454740Laudanosine intermediateTriMethoxyphenylaceticaci3,4,5-Trimethoxyphenylacetic5-TriMethoxyphenylacetic acid473,4,5-Trimethoxyacetic acid
MFCD000043363,4,5-trimethoxybenzeneacetic acidCHEBI:125676(3,4,5-Trimethoxyphenyl)-acetic Acid; 3,4,5-Trimethoxybenzeneacetic Acid; 3,4,5-Trimethoxyphenylacetic Acid; NSC 130961; NSC 91017EINECS 213-456-2NSC 130961UNII-K1HZ43C68YEpitope ID:2278947
Database identifiers
- CAS
951-82-6- PubChem CID
- 70372
- DTXSID
DTXSID60241755- ChEMBL
CHEMBL4438899- ChEBI
CHEBI:125676- UNII
- K1HZ43C68Y
- EC Number
- 213-456-2
- Nikkaji
- J115E
Properties
Computed structural propertiesFilling in
- XLogP
- 0.9
- Topological polar surface area
- 65 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 216
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Organic Acids
Physical DescriptionBeige crystalline solid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 117 · 117-120 °C (lit.)
- Boiling point
- 327.83 °C · 327.83°C (rough estimate)
- Density
- 1.2668 · 1.2668 (rough estimate)
- refractive index
- 1.514 · 1.5140 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 4.23 · 4.23±0.10(Predicted)
- form
- Crystalline Powder
- color
- White to cream
- Water Solubility
- SOLUBLE
- BRN
- 2697844 · 2697844
- InChI
- InChI=1S/C11H14O5/c1-14-8-4-7(6-10(12)13)5-9(15-2)11(8)16-3/h4-5H,6H2,1-3H3,(H,12,13)
- InChIKey
- DDSJXCGGOXKGSJ-UHFFFAOYSA-N
- SMILES
- C1(CC(O)=O)=CC(OC)=C(OC)C(OC)=C1
- CAS DataBase Reference
- 951 · 951-82-6(CAS DataBase Reference)
- FDA UNII
- 1 HZ43C68Y · K1HZ43C68Y
- NIST Chemistry Reference
- 3 · 3,4,5-Trimethoxyphenylacetic acid(951-82-6)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 38 · 38-36/37/38-22
- Safety Statements
- 22 · 22-24/25-37/39-26
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HS Code
- 29189090 · 29189090
- Storage Class
- 11 · 11 - Combustible Solids
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 48 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationBenzeneacetic acid, 3,4,5-trimethoxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin irritant; [Sigma-Aldrich MSDS] See 3-Methoxyphenylacetic acid and 2-Methoxyphenylacetic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29189090
- risk_code
- 38-36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 22-24/25-37/39-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses3,4,5-Trimethoxyphenylacetic Acid is a reagent in the preparation of 3-phenylcoumarins as antidepressant agents.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: 2-(3,4,5-trimethoxyphenyl)acetic acid is a member of methoxybenzenes.
Related reactions
34 records
Compound notes
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