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Substance Name: Benzoic acid, 3-nitro-, ethyl ester
RN: 618-98-4
InChIKey: MKBIJCPQTPFQKQ-UHFFFAOYSA-N

Molecular Formula

  • C9-H9-N-O4

Molecular Weight

  • 195.1731
 
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Names and Synonyms

Synonyms

  • AI3-02745
  • EINECS 210-574-6
  • Ethyl 3-nitrobenzoate
  • Ethyl m-nitrobenzoate
  • m-Nitrobenzoic acid, ethyl ester
  • NSC 32740
  • NSC 6762

Systematic Names

  • Benzoic acid, 3-nitro-, ethyl ester
  • Benzoic acid, m-nitro-, ethyl ester (8CI)
  • Ethyl 3-nitrobenzoate

Registry Numbers

CAS Registry Number

  • 618-98-4

System Generated Number

  • 0000618984

Structure Descriptors

InChI

1S/C9H9NO4/c1-2-14-9(11)7-4-3-5-8(6-7)10(12)13/h3-6H,2H2,1H3

InChIKey

MKBIJCPQTPFQKQ-UHFFFAOYSA-N

Smiles

CCOC(=O)c1cccc(c1)[N+](=O)[O-]

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 47 deg C   EXP
Boiling Point 297 deg C   EXP
log P (octanol-water) 2.35 (none)   EXP
Water Solubility 186 mg/L 25 EST
Vapor Pressure 6.65E-04 mm Hg 25 EST
Henry's Law Constant 1.82E-07 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.74E-12 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.