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  • 3,4,5-Trimethoxyphenylacetic acid
Name:3,4,5-Trimethoxyphenylacetic acid
CAS No:951-82-6

PRODUCT DESCRIPTION

【Name】
3,4,5-Trimethoxyphenylacetic acid
【CAS Registry number】
951-82-6
【Synonyms】
Aceticacid, (3,4,5-trimethoxyphenyl)- (6CI,7CI,8CI)
2-(3,4,5-Trimethoxyphenyl)aceticacid
3,4,5-Trimethoxybenzeneacetic acid
【EINECS(EC#)】
213-456-2
【Molecular Formula】
C11H14O5 (Products with the same molecular formula)
【Molecular Weight】
226.23
【Inchi】
InChI=1/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
【MOL File】
951-82-6.mol

Chemical and Physical Properties

【Appearance】
White crystalline powder.
【Density】
1.197 g/cm3
【Melting Point】
117-120℃
【Boiling Point】
360.8 °C at 760 mmHg
【Flash Point】
138.1 °C
【Water】
SOLUBLE
【Solubilities】
SOLUBLE
【Stability】
No data.
【HS Code】
29189090
【Storage temp】
Store in a cool, dry place. Store in a tightly closed container.
【Computed Properties】
Molecular Weight:226.22586 [g/mol]
Molecular Formula:C11H14O5
XLogP3:0.9
H-Bond Donor:1
H-Bond Acceptor:5
Rotatable Bond Count:5
Exact Mass:226.084124
MonoIsotopic Mass:226.084124
Topological Polar Surface Area:65
Heavy Atom Count:16
Formal Charge:0
Complexity:216
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:5
Feature 3D Anion Count:1
Feature 3D Ring Count:1
Effective Rotor Count:5
Conformer Sampling RMSD:0.6
CID Conformer Count:22

Safety and Handling

【Hazard Codes】
Xi:Irritant;
【Risk Statements】
R38
【Safety Statements 】
S22;S24/25
【Hazard Note】
Irritant
【Safety】

Hazard Codes: IrritantXi 
Risk Statements: 38 
R38:Irritating to skin. 
Safety Statements: 22-24/25 
S22:Do not breathe dust. 
S24/25:Avoid contact with skin and eyes. 
WGK Germany: 3
Hazard Note: Irritant 
HS Code: 29189090

【Specification】

 3,4,5-Trimethoxyphenylacetic acid (CAS NO.951-82-6) is also named as benzeneacetic acid, 3,4,5-trimethoxy- ; (3,4,5-Trimethoxy-phenyl)-acetic acid ; 3,4,5-Trimethoxyphenylacetic acid 98% ; acetic acid, 3,4,5-trimethoxyphenyl- ; Benzeneacetic acid, 3,4,5-trimethoxy- (9CI) . 3,4,5-Trimethoxyphenylacetic acid (CAS NO.951-82-6) is white to cream-colored crystalline powder.

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