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Carbamodithioic acid,(4-ethoxyphenyl)-, methyl ester (9CI) structure
Carbamodithioic acid,(4-ethoxyphenyl)-, methyl ester (9CI) structure

Carbamodithioic acid,(4-ethoxyphenyl)-, methyl ester (9CI)

Iupac Name:tert-butyl 2-(benzhydrylideneamino)acetate
CAS No.:81477-94-3
Molecular Weight:295.37554
1. Names and Identifiers
1.1 Name
Carbamodithioic acid,(4-ethoxyphenyl)-, methyl ester (9CI)
1.2 Synonyms

4-13-00-01171 (beilstein handbook reference) brn 2721799 carbanilic acid, dithio-p-ethoxy-, methyl ester Carbanilicacid, p-ethoxydithio-, methyl ester (7CI,8CI) dithio-p-ethoxycarbanilic acid methyl ester DTXSID50156480 LMRCFYUILLMSDJ-UHFFFAOYSA-N methyl 4-ethoxyphenyldithiocarbamate methyl dithio-p-ethoxycarbanilate Methyl4-ethoxyphenyldithiocarbamate n-(4-ethoxyphenyl)methylsulfanylcarbothioamide OR212631 p-ethoxyphenyldithiocarbamic acid methyl ester s-methyl-n-(4-aethoxy-phenyl)-dithiocarbamat s-methyl-n-(4-aethoxy-phenyl)-dithiocarbamat [german]

1.3 CAS No.
81477-94-3
1.4 CID
688171
1.5 Inchi
InChI=1S/C19H21NO2/c1-19(2,3)22-17(21)14-20-18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,14H2,1-3H3
1.6 InChkey
YSHDPXQDVKNPKA-UHFFFAOYSA-N
1.7 Canonical Smiles
CC(C)(C)OC(=O)CN=C(C1=CC=CC=C1)C2=CC=CC=C2
1.8 Isomers Smiles
CC(C)(C)OC(=O)CN=C(C1=CC=CC=C1)C2=CC=CC=C2
2. 3D Conformer
3. Properties
3.1 Density
1.045
3.2 Melting Point
111-115 ºC
3.3 Refractive Index
1.529
3.4 Flash Point
207.2°C
4. Safety and Handling
4.1 Risk Statements
36/37/38
4.2 Safety Statements
S24/25
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

6. Computational chemical data
  • Molecular Weight:295.37554g/mol
  • Molecular Formula:
  • Exact Mass:295.157229
  • Monoisotopic Mass:295.157229
  • Complexity:363
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:38.7
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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