Cas no 402925-14-8 (4-Benzyl 1-methyl 2-nitroterephthalate)

4-Benzyl 1-methyl 2-nitroterephthalate structure
402925-14-8 structure
Product Name:4-Benzyl 1-methyl 2-nitroterephthalate
CAS No:402925-14-8
MF:C16H13NO6
MW:315.277524709702
CID:1038692
PubChem ID:69975030
Update Time:2025-04-20

4-Benzyl 1-methyl 2-nitroterephthalate Chemical and Physical Properties

Names and Identifiers

    • 4-Benzyl 1-methyl 2-nitroterephthalate
    • 4-O-benzyl 1-O-methyl 2-nitrobenzene-1,4-dicarboxylate
    • AK100347
    • ANW-70327
    • benzyl 3-nitro-4-methoxycarbonylbenzoate
    • CTK8C3619
    • KB-240325
    • SureCN7062995
    • 4-Benzyl 1-methyl 2-nitrobenzene-1,4-dicarboxylate
    • NKKMBOLQFWHXHE-UHFFFAOYSA-N
    • 4-Benzyl1-methyl2-nitroterephthalate
    • benzyl-3-nitro-4-methoxycarbonylbenzoate
    • 402925-14-8
    • SCHEMBL7062995
    • DTXSID40741581
    • MDL: MFCD23135689
    • Inchi: 1S/C16H13NO6/c1-22-16(19)13-8-7-12(9-14(13)17(20)21)15(18)23-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
    • InChI Key: NKKMBOLQFWHXHE-UHFFFAOYSA-N
    • SMILES: O(C(C1C=CC(C(=O)OC)=C(C=1)[N+](=O)[O-])=O)CC1C=CC=CC=1

Computed Properties

  • Exact Mass: 315.07429
  • Monoisotopic Mass: 315.07428713g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 23
  • Rotatable Bond Count: 7
  • Complexity: 440
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 3
  • Topological Polar Surface Area: 98.4?2

Experimental Properties

  • PSA: 95.74

4-Benzyl 1-methyl 2-nitroterephthalate Pricemore >>

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