Cas no 104670-71-5 (methyl 3-bromo-2-nitrobenzoate)

methyl 3-bromo-2-nitrobenzoate structure
104670-71-5 structure
Product Name:methyl 3-bromo-2-nitrobenzoate
CAS No:104670-71-5
MF:C8H6BrNO4
MW:260.041541576386
MDL:MFCD14697993
CID:2861277
PubChem ID:21812751
Update Time:2024-11-03

methyl 3-bromo-2-nitrobenzoate Chemical and Physical Properties

Names and Identifiers

    • Methyl 3-bromo-2-nitrobenzoat
    • Methyl 3-bromo-2-nitrobenzoate
    • benzoic acid, 3-bromo-2-nitro-, methyl ester
    • MFCD14697993
    • methyl3-bromo-2-nitrobenzoate
    • CS-0049908
    • SB40624
    • 3-bromo-2-nitrobenzoic acid methyl ester
    • methyl bromonitrobenzoate
    • AS-43936
    • 104670-71-5
    • AKOS027364895
    • SCHEMBL2140841
    • DB-183315
    • methyl 3-bromo-2-nitrobenzoate
    • MDL： MFCD14697993
    • Inchi： 1S/C8H6BrNO4/c1-14-8(11)5-3-2-4-6(9)7(5)10(12)13/h2-4H,1H3
    • InChI Key： RPVJUANCLHFOFR-UHFFFAOYSA-N
    • SMILES： BrC1=CC=CC(C(=O)OC)=C1[N+](=O)[O-]

Computed Properties

  • Exact Mass: 258.94802g/mol
  • Monoisotopic Mass: 258.94802g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 3
  • Complexity: 240
  • 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: 2.4
  • Topological Polar Surface Area: 72.1?2

Experimental Properties

  • Density: 1.673±0.06 g/cm3 (20 oC 760 Torr),
  • Melting Point: 116-117 oC
  • Boiling Point: 287.9±20.0 oC (760 Torr),
  • Flash Point: 127.9±21.8 oC,
  • Solubility: Very slightly soluble (0.31 g/l) (25 o C),

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