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Ethyl 2-[2-(cyanomethyl)-6-(phenylmethoxy)phenoxy]acetate structure
Ethyl 2-[2-(cyanomethyl)-6-(phenylmethoxy)phenoxy]acetate structure

Ethyl 2-[2-(cyanomethyl)-6-(phenylmethoxy)phenoxy]acetate

Iupac Name:5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CAS No.:738-70-5
Molecular Weight:290.323
1. Names and Identifiers
1.1 Name
Ethyl 2-[2-(cyanomethyl)-6-(phenylmethoxy)phenoxy]acetate
1.2 Synonyms

Acetic acid, [2-(cyanomethyl)-6-(phenylmethoxy)phenoxy]-, ethyl ester Acetic acid, 2-[2-(cyanomethyl)-6-(phenylmethoxy)phenoxy]-, ethyl ester

1.3 CAS No.
738-70-5
1.4 CID
5578
1.5 Molecular Formula
C19H19NO4 (isomer)
1.6 Inchi
InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
1.7 InChkey
IEDVJHCEMCRBQM-UHFFFAOYSA-N
1.8 Canonical Smiles
COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N
1.9 Isomers Smiles
COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N
2. Properties
3.1 Melting point
199-203℃
3.1 Refractive index
1.6000 (estimate)
3.1 Precise Quality
290.13800
3.1 PSA
105.51000
3.1 logP
2.42000
3. Safety and Handling
4.1 Risk Statements
R25
4.1 Safety Statements
S45
4.1 Packing Group
III
4.1 Hazard Class
6.1(b)
4.1 RIDADR
3249
4.1 WGK Germany
3
4.1 RTECS
UV8225000
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:290.323g/mol
  • Molecular Formula:C19H19NO4
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:290.13789045
  • Monoisotopic Mass:290.13789045
  • Complexity:307
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:106
  • Heavy Atom Count:21
  • 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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