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Z998062034 structure

Z998062034 structure

Z998062034

Iupac Name：diethyl benzene-1,2-dicarboxylate

CAS No.：84-66-2

Molecular Weight：222.24

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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：C_₁₆H_₁₅NO_₄
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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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Properties

3.1 Melting point

3.1 Refractive index

3.1 Vapour pressure

3.1 Precise Quality

3. Safety and Handling

4.1 Risk Statements

4.1 Safety Statements

4.1 Packing Group

4.1 WGK Germany

6.Synthesis Route

7.Computational chemical data

8.Recommended Suppliers