methyl 2-(2,3-dimethylphenoxy)pyridine-3-carboxylate structure

3D Mol Similar

methyl 2-(2,3-dimethylphenoxy)pyridine-3-carboxylate

Iupac Name：1,3,5-trimethoxybenzene

CAS No.：621-23-8

Molecular Weight：168.192

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1. Names and Identifiers

1.1 Name: methyl 2-(2,3-dimethylphenoxy)pyridine-3-carboxylate
1.2 Synonyms: 2-(2',3'-Dimethyl) phenoxy nicotinate de methyle 2-(2',3'-Dimethyl) phenoxy nicotinate de methyle [French] 3-Pyridinecarboxylic acid, 2-(2,3-dimethylphenoxy)-, methyl ester AC1L4ZQ8 AC1Q5ZL5 AR-1J4378 CTK4H6999 -Dimethyl) phenoxy nicotinate de methyle -Dimethyl) phenoxy nicotinate de methyle [French] DTXSID70190164 Methyl 2-(2,3-dimethylphenoxy)-3-pyridinecarboxylate

1.3 CAS No.: 621-23-8

1.4 CID: 69301

1.5 Molecular Formula: C₃₀H₄₈N₂O₈S₂ (isomer)

1.6 Inchi: InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3

1.7 InChkey: LKUDPHPHKOZXCD-UHFFFAOYSA-N

1.8 Canonical Smiles: COC1=CC(=CC(=C1)OC)OC

1.9 Isomers Smiles: COC1=CC(=CC(=C1)OC)OC

2. Properties

3.1 Density: 1.372

3.1 Melting point: 50-53℃

3.1 Boiling point: 366°C at 760 mmHg

3.1 Refractive index: 1,533

3.1 Precise Quality: 168.07900

3.1 PSA: 27.69000

3.1 logP: 1.71240

3. Safety and Handling

4.1 Symbol: GHS07

4.1 Signal Word: Warning

4.1 Risk Statements: R22

4.1 Safety Statements: S24/25

4.1 Packing Group: III

4.1 Hazard Class: 4.1

4.1 Hazard Declaration: H302-H319

4.1 RIDADR: 25kgs

4.1 Caution Statement: P305 + P351 + P338

4.1 WGK Germany: 3

4.1 RTECS: DC2810000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：168.192g/mol
Molecular Formula：C_₃₀H_₄₈N_₂O_₈S_₂
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：168.078644241
Monoisotopic Mass：168.078644241
Complexity：91.2
Rotatable Bond Count：3
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：27.7
Heavy Atom Count：12
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

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