Product Name

  • Name

    2,4,5-TRIFLUORO-3-METHYL-6-NITROBENZOIC ACID

  • EINECS
  • CAS No. 167887-95-8
  • Article Data5
  • CAS DataBase
  • Density 1.648 g/cm3
  • Solubility
  • Melting Point
  • Formula C8H4F3NO4
  • Boiling Point 365.797 °C at 760 mmHg
  • Molecular Weight 235.119
  • Flash Point 175.028 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 167887-95-8 (2,4,5-TRIFLUORO-3-METHYL-6-NITROBENZOIC ACID)
  • Hazard Symbols
  • Synonyms 2,4,5-TRIFLUORO-3-METHYL-6-NITROBENZOIC ACID;3-METHYL-6-NITRO-2,4,5-TRIFLUOROBENZOIC ACID;2,4,5-TRIFLUORO-3-METHYL-6-NITROBENOIC ACID;Trifluoro methyl nitrobenzoic acid
  • PSA 83.12000
  • LogP 2.54190

2,4,5-Trifluoro-3-methyl-6-nitrobenzoic acid Specification

The Benzoic acid,2,4,5-trifluoro-3-methyl-6-nitro-, with CAS registry number 167887-95-8, belongs to the following product category: Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts. It has the systematic name of 2,4,5-trifluoro-3-methyl-6-nitrobenzoic acid. And the chemical formula of this chemical is C8H4F3NO4.

Physical properties of Benzoic acid,2,4,5-trifluoro-3-methyl-6-nitro-: (1)ACD/LogP: 2.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 83.12 Å2; (13)Index of Refraction: 1.537; (14)Molar Refractivity: 44.535 cm3; (15)Molar Volume: 142.709 cm3; (16)Polarizability: 17.655×10-24cm3; (17)Surface Tension: 52.37 dyne/cm; (18)Density: 1.648 g/cm3; (19)Flash Point: 175.028 °C; (20)Enthalpy of Vaporization: 64.584 kJ/mol; (21)Boiling Point: 365.797 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1c([N+]([O-])=O)c(c(F)c(c1F)C)C(=O)O
(2)InChI: InChI=1/C8H4F3NO4/c1-2-4(9)3(8(13)14)7(12(15)16)6(11)5(2)10/h1H3,(H,13,14)
(3)InChIKey: LXDITRBZRZATMT-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C8H4F3NO4/c1-2-4(9)3(8(13)14)7(12(15)16)6(11)5(2)10/h1H3,(H,13,14)
(5)Std. InChIKey: LXDITRBZRZATMT-UHFFFAOYSA-N

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