(2,3,4-Trimethoxyphenyl)methanol

HCID 123571

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Basic information

CAS: 71989-96-3
Standard SMILES: COc1ccc(CO)c(OC)c1OC
InChIKey: DGJVVEVPKPOLEV-UHFFFAOYSA-N
Molecular formula: C10H14O4
Average molar mass: 198.22 g/mol
Monoisotopic mass: 198.08920893

Names & identifiers

Preferred name: (2,3,4-Trimethoxyphenyl)methanol
IUPAC: (2,3,4-trimethoxyphenyl)methanol
English name: 2,3,4-Trimethoxybenzyl alcohol
Molecular formula: C10H14O4
Molecular weight: 198.22

Names & synonyms

2,3,4-Trimethoxybenzyl alcohol71989-96-3(2,3,4-Trimethoxyphenyl)methanolBenzenemethanol, 2,3,4-trimethoxy-2,3,4-Trimethoxybenzenemethanol1-hydroxymethyl-2,3,4-trimethoxybenzeneVSQ538Z5GDEINECS 276-270-0DTXSID70992680TRIMETAZIDINE DIHYDROCHLORIDE IMPURITY D [EP IMPURITY]TRIMETAZIDINE DIHYDROCHLORIDE IMPURITY D (EP IMPURITY)RefChem:394465

Show more names

RARECHEM AL BD 00242,3,4-TrimethoxybenzyLtrimetazidine impurity1140TriMetazidine EP IMpurity-DTrimetazidine Impurity D HCl

DTXCID901419746276-270-0Trimetazidine EP Impurity DTrimetazidine Impurity DMFCD00004613Benzyl alcohol, 2,3,4-trimethoxy-1-Hydroxymethyl-2,3,4-trimethoxybenzene; 2,3,4-Trimethoxybenzenemethanol;Trimetazidine Dihydrochloride Imp. D (EP); Trimetazidine Imp. D (EP); (2,3,4-Trimethoxyphenyl)methanol; Trimetazidine Dihydrochloride Impurity D; Trimetazidine Impurity D

Database identifiers

CAS: 71989-96-3
PubChem CID: 123571
DTXSID: DTXSID70992680
UNII: VSQ538Z5GD
EC Number: 276-270-0
Nikkaji: J71.671E

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 47.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 162

Physicochemical properties

Boiling point: 105 °C/25 · 105 °C/25 mmHg (lit.)
Density: 1.151 g/mL · 1.151 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.532(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform, Methanol
pka: 13.92 · 13.92±0.10(Predicted)
form: Oil
color: Clear Colourless to Pale Yellow
InChI: 1S/C10H14O4/c1-12-8-5-4-7(6-11)9(13-2)10(8)14-3/h4-5,11H,6H2,1-3H3
InChIKey: DGJVVEVPKPOLEV-UHFFFAOYSA-N
SMILES: COc1ccc(CO)c(OC)c1OC
CAS DataBase Reference: 71989 · 71989-96-3(CAS DataBase Reference)
FDA UNII: 538 Z5GD · VSQ538Z5GD
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
PPE: Eyeshields, Gloves
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29094990 · 29094990
Storage Class: 10 · 10 - Combustible liquids

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves
wgk: 3
hs_code: 29094990
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
hazard_class: IRRITANT
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Applications · 3 items

Uses2,3,4-Trimethoxybenzyl alcohol was used to introduce a benzyl group onto the 2′-OH of purine ribonucleoside.

Uses2,3,4-Trimethoxybenzyl Alcohol is a trimethoxylated aromatic alcohol. 2,3,4-Trimethoxybenzyl Alcohol is an impurity of the anti-anginal drug Trimetazidine (T795610).

General DescriptionPhotoelectrocatalytic partial oxidation of 2,3,4-trimethoxybenzyl alcohol in aqueous solution irradiated by near-UV light has been investigated in three-electrode batch reactor.