Product Name

  • Name

    3-Cyano-5-nitro-benzoic acid methyl ester

  • EINECS
  • CAS No. 99066-80-5
  • Article Data3
  • CAS DataBase
  • Density 1.39 g/cm3
  • Solubility
  • Melting Point
  • Formula C9H6N2O4
  • Boiling Point 334.8 °C at 760 mmHg
  • Molecular Weight 206.158
  • Flash Point 156.3 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 99066-80-5 (3-Cyano-5-nitro-benzoic acid methyl ester)
  • Hazard Symbols
  • Synonyms 3-CYANO-5-NITRO-BENZOIC ACID METHYL ESTER;3-CYANO-5-NITRO-BENZOIC ACID METHYL ESTER >98%
  • PSA 95.91000
  • LogP 1.77628

3-Cyano-5-nitro-benzoic acid methyl ester Specification

The 3-Cyano-5-nitro-benzoic acid methyl ester, with its CAS registry number 99066-80-5, has the IUPAC name of methyl 3-cyano-5-nitrobenzoate. And it has the molecular formula of C9H6N2O4.

The characteristics of 3-Cyano-5-nitro-benzoic acid methyl ester are as follows: (1)ACD/LogP: 1.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.22; (4)ACD/LogD (pH 7.4): 1.22; (5)ACD/BCF (pH 5.5): 5.01; (6)ACD/BCF (pH 7.4): 5.01; (7)ACD/KOC (pH 5.5): 110.28; (8)ACD/KOC (pH 7.4): 110.28; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 95.91 Å2; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 48.46 cm3; (15)Molar Volume: 148 cm3; (16)Polarizability: 19.21×10-24cm3; (17)Surface Tension: 61 dyne/cm; (18)Density: 1.39 g/cm3; (19)Flash Point: 156.3 °C; (20)Enthalpy of Vaporization: 57.78 kJ/mol; (21)Boiling Point: 334.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000125 mmHg at 25°C; (23)Exact Mass: 206.032757; (24)MonoIsotopic Mass: 206.032757; (25)Topological Polar Surface Area: 95.9; (26)Heavy Atom Count: 15; (27)Complexity: 314; (28)Covalently-Bonded Unit Count: 1; (29)Feature 3D Acceptor Count: 4; (30)Feature 3D Anion Count: 1; (31)Feature 3D Ring Count: 1; (32)Effective Rotor Count: 3; (33)Conformer Sampling RMSD: 0.6.

What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: COC(=O)C1=CC(=CC(=C1)C#N)[N+](=O)[O-]
(2)InChI: InChI=1S/C9H6N2O4/c1-15-9(12)7-2-6(5-10)3-8(4-7)11(13)14/h2-4H,1H3
(3)InChIKey: ZMVKXPKHCOWFDJ-UHFFFAOYSA-N 

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