CAS 642-71-7 3,4,5-Trimethoxyphenol (HCID 69505)

Names & identifiers

Preferred name: 3,4,5-Trimethoxyphenol
IUPAC: 3,4,5-trimethoxyphenol
English name: 3,4,5-Trimethoxyphenol
Molecular formula: C9H12O4
Molecular weight: 184.19

Names & synonyms

3,4,5-TrimethoxyphenolAntiarol642-71-7Phenol, 3,4,5-trimethoxy-WXG8D4R582EINECS 211-387-2AI3-38432CHEBI:2760DTXSID20214405TRIMETHOXYPHENOL, 3,4,5-3',4',5'-TRIMETHOXYPHENOLRefChem:485777

Show more names

Anitarol3,4,5-Trimethoxyphen1,3,5-TRIMETHOXYPHENOLAntiarol, 10 mM in DMSO3,4,5-Trimethoxyphenol 97%3,4,5-Trimethoxyphenol, 98.5+%3,4,5-TRIMETHOXYPHENOL 98%min

DTXCID80136896211-387-2MFCD000083893,4,5-trimethoxy-phenolantiaiol3,4,5-TRIMETHOXY PHENOLSpectrum_000525SpecPlus_000623

Database identifiers

CAS: 642-71-7
PubChem CID: 69505
DTXSID: DTXSID20214405
ChEMBL: CHEMBL1319047
ChEBI: CHEBI:2760
UNII: WXG8D4R582
EC Number: 211-387-2
Nikkaji: J107.381H

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 47.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 137

Experimental & physicochemical properties

Kovats Retention Index · 2 items

1614；1599

3049；3049；3044；3060；3026；3060；3065

Collision Cross Section · 2 items

133.5 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

145.13 Å² [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；130.28 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；132.66 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；145.67 Å² [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physicochemical properties

Melting point: 145 · 145-149 °C
Boiling point: 278.13 °C · 278.13°C (rough estimate)
Density: 1.2067 · 1.2067 (rough estimate)
refractive index: 1.4345 · 1.4345 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: Soluble in chloroform.
form: Powder and/or Chunks
pka: 9.72 · 9.72±0.23(Predicted)
color: Light yellow to beige to light brown
Sensitive: Light Sensitive
BRN: 1958573 · 1958573
InChI: 1S/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3
InChIKey: VTCDZPUMZAZMSB-UHFFFAOYSA-N
SMILES: COc1cc(O)cc(OC)c1OC
CAS DataBase Reference: 642 · 642-71-7(CAS DataBase Reference)
FDA UNII: 8 D4R582 · WXG8D4R582
NIST Chemistry Reference: 3 · Phenol, 3,4,5-trimethoxy-(642-71-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 37 · 37/39-26
WGK Germany: 3 · 3
HS Code: 29095000 · 29095000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29095000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 37/39-26
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
Precautionary statements: P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313

Chemistry & industry

Applications

Uses3,4,5-Trimethoxyphenol is a useful synthetic intermediate in the synthesis of Thymonin (T413210); a flavonoid compound with potential antioxidant activity against peroxyl radicals.