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Benzoicacid, 3-methyl-, 1,1-dimethylethyl ester structure
Benzoicacid, 3-methyl-, 1,1-dimethylethyl ester structure

Benzoicacid, 3-methyl-, 1,1-dimethylethyl ester

Iupac Name:2-(4,5-dimethylpyridin-2-yl)isoindole-1,3-dione
CAS No.:1083168-72-2
Molecular Weight:252.273
1. Names and Identifiers
1.1 Name
Benzoicacid, 3-methyl-, 1,1-dimethylethyl ester
1.2 Synonyms

16537-19-2 3-methyl-benzoic acid tert-butyl ester 3-methylbenzoic acid, [1,1-dimethylethyl] ester AC1L5VUK AC1Q5XKH AK201080 AKOS013211019 Benzoic acid, 3-methyl-, 1,1-dimethylethyl ester Benzoicacid, 3-methyl-, 1,1-dimethylethyl ester CTK4D2067 DS-007208 DTXSID80284649 mfcd16620897 m-Toluic acid, tert-butyl ester(6CI,8CI) NSC 38145 nsc38145 OR228696 tert-butyl 3-methylbenzoate Trimethylcarbinol-m-toluate ZINC1670480

1.3 CAS No.
1083168-72-2
1.4 CID
68740497
1.5 Molecular Formula
C11H8N2O (isomer)
1.6 Inchi
InChI=1S/C15H12N2O2/c1-9-7-13(16-8-10(9)2)17-14(18)11-5-3-4-6-12(11)15(17)19/h3-8H,1-2H3
1.7 InChkey
JSXJQRBALURHNR-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=CC(=NC=C1C)N2C(=O)C3=CC=CC=C3C2=O
2. 3D Conformer
3. Properties
3.1 Density
1.73
3.2 Flash Point
106.5 °C
4. 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

5. Computational chemical data
  • Molecular Weight:252.273g/mol
  • Molecular Formula:C11H8N2O
  • Compound Is Canonicalized:True
  • Exact Mass:252.09
  • Monoisotopic Mass:252.09
  • Complexity:372
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:50.3A^2
  • Heavy Atom Count:19
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBwAAAHgAAAAAADADBmgQ/sJMIEACo AjN3dACCgCk1AiAJ2CE4ZNiIIHLAnZGEIQhohSLIyacdiICOgAAAAAAQAAAAAAAAACAAAAAAAAAA AA==
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1H-Isoindole-1,3(2H)-dione, 2-(4,5-dimethyl-2-pyridinyl)-
  • Purity:99%Packing: 200kg/bag FOB
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  • Time: 2019/02/25
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1H-Isoindole-1,3(2H)-dione, 2-(4,5-dimethyl-2-pyridinyl)-
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/02/25
Inquire