2,3,4-Trimethoxyphenylacetic acid

HCID 89727CAS 22480-91-7

Substructure search Find similar structures

Basic information

Standard SMILES: COc1ccc(CC(=O)O)c(OC)c1OC
InChIKey: ZMWCKCLDAQWIDA-UHFFFAOYSA-N
Molecular formula: C11H14O5
Average molar mass: 226.23 g/mol
Monoisotopic mass: 226.08412355

Names & identifiers

Preferred name: 2,3,4-Trimethoxyphenylacetic acid
IUPAC: 2-(2,3,4-trimethoxyphenyl)acetic acid
English name: 2,3,4-TRIMETHOXYPHENYLACETIC ACID
Molecular formula: C11H14O5
Molecular weight: 226.23

Names & synonyms

22480-91-72,3,4-Trimethoxyphenylacetic acid2-(2,3,4-trimethoxyphenyl)acetic acid(2,3,4-Trimethoxyphenyl)acetic acidBenzeneacetic acid, 2,3,4-trimethoxy-I73T9BA54OEINECS 245-024-4DTXSID10177010RefChem:441741DTXCID7099501245-024-4MFCD00016820

Show more names

RARECHEM AL BO 0583SALOR-INT L497746-1EALABOTEST-BB LT00233193Trimebutine Impurity 132,3,4-Trimethoxybenzeneacetic acid2-(3,4-dimethoxyphenyl)-2-methoxyacetic acid

UNII-I73T9BA54OSCHEMBL151820SCHEMBL309691232,3,4-trimethoxy-phenylacetic acid2,3,4-trimethoxyphenyl acetic acidAKOS001160168FS-5585FT70935

Database identifiers

CAS: 22480-91-7
PubChem CID: 89727
DTXSID: DTXSID10177010
UNII: I73T9BA54O
EC Number: 245-024-4
Nikkaji: J267.211A

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 65 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 16
Formal charge: 0
Complexity: 230

Physicochemical properties

Melting point: 99 °C · 99 °C
Boiling point: 349 · 349.0±37.0 °C(Predicted)
Density: 1 · 1+-.0.06 g/cm3(Predicted)
pka: 4.18 · 4.18±0.10(Predicted)
CAS DataBase Reference: 22480 · 22480-91-7(CAS DataBase Reference)
FDA UNII: 73 T9BA54O · I73T9BA54O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
HazardClass: IRRITANT

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 40 reports by companies from 3 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

risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501