3,4,5-Trimethoxyphenylacetic acid

HCID 70372CAS 951-82-6
Substructure searchFind similar structures

Basic information

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 properties

XLogP
0.9
Topological polar surface area
65 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
5
Heavy atoms
16

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)

Safety & regulation

GHS classification

GHS Classification · 4 items

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

Chemistry & industry

Applications

Uses3,4,5-Trimethoxyphenylacetic Acid is a reagent in the preparation of 3-phenylcoumarins as antidepressant agents.

Upstream & downstream products

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
重庆欣博曜生物科技有限公司19122915778 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]

Additional notes

DefinitionChEBI: 2-(3,4,5-trimethoxyphenyl)acetic acid is a member of methoxybenzenes.

Related reactions

34 records
New reaction record

Linked notes

Loading…