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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Adhesives and Sealants  /  Organic Intermediate  /  Organic Intermediates  /  Other Chemicals
Z998062034 structure
Z998062034 structure

Z998062034

Iupac Name:diethyl benzene-1,2-dicarboxylate
CAS No.:84-66-2
Molecular Weight:222.24
1. Names and Identifiers
1.1 Name
Z998062034
1.2 Synonyms

MCULE-5677676294 MOLPORT-020-073-348 n,2-dimethyl-n-[(1-methyl-1h-imidazol-2-yl)methyl]-4-nitrobenzamide ZINC69351320

1.3 CAS No.
84-66-2
1.4 CID
6781
1.5 Molecular Formula
C16H15NO4 (isomer)
1.6 Inchi
InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
1.7 InChkey
FLKPEMZONWLCSK-UHFFFAOYSA-N
1.8 Canonical Smiles
CCOC(=O)C1=CC=CC=C1C(=O)OCC
1.9 Isomers Smiles
CCOC(=O)C1=CC=CC=C1C(=O)OCC
2. Properties
3.1 Melting point
-3 C
3.1 Refractive index
1.501-1.503
3.1 Vapour pressure
1 mm Hg ( 100 °C)
3.1 Precise Quality
222.08900
3.1 PSA
52.60000
3.1 logP
2.04000
3. Safety and Handling
4.1 Risk Statements
S24/25
4.1 Safety Statements
S24/25
4.1 Packing Group
Z01
4.1 RIDADR
无资料?
4.1 WGK Germany
2
4.1 RTECS
TI1050000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:222.24g/mol
  • Molecular Formula:C16H15NO4
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:222.08920892
  • Monoisotopic Mass:222.08920892
  • Complexity:223
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:52.6
  • Heavy Atom Count:16
  • 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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