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

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

Iupac Name:1,3,5-trimethoxybenzene
CAS No.:621-23-8
Molecular Weight:168.192
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

5. Computational chemical data
  • Molecular Weight:168.192g/mol
  • Molecular Formula:C30H48N2O8S2
  • 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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