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1,3-Benzenedicarboxamide

  • Name 1,3-Benzenedicarboxamide
  • EINECS217-104-9
  • CAS No. 1740-57-4
  • Density1.294 g/cm3
  • PSA86.18000
  • LogP1.28500
  • SolubilityN/A
  • Melting Point268-270 °C
  • FormulaC8H8N2O2
  • Boiling Point430.8 °C at 760 mmHg
  • Molecular Weight164.164
  • Flash Point214.4 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety22-24/25
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 1740-57-4 (ISOPHTHALAMIDE)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data37

1,3-Benzenedicarboxamide Specification

This chemical is called 1,3-Benzenedicarboxamide, and its systematic name is benzene-1,3-dicarboxamide. With the molecular formula of C8H8N2O2, its molecular weight is 164.16. The CAS registry number of this chemical is 1740-57-4.

Other characteristics of the 1,3-Benzenedicarboxamide can be summarised as followings: (1)ACD/LogP: -0.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.21; (4)ACD/LogD (pH 7.4): -0.21; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 18.31; (8)ACD/KOC (pH 7.4): 18.31; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 40.62 Å2; (13)Index of Refraction: 1.612; (14)Molar Refractivity: 44.11 cm3; (15)Molar Volume: 126.8 cm3; (16)Polarizability: 17.48×10-24cm3; (17)Surface Tension: 62.1 dyne/cm; (18)Density: 1.294 g/cm3; (19)Flash Point: 214.4 °C; (20)Enthalpy of Vaporization: 68.63 kJ/mol; (21)Boiling Point: 430.8 °C at 760 mmHg; (22)Vapour Pressure: 1.26E-07 mmHg at 25°C.

Production method of this chemical: The 1,3-Benzenedicarboxamide could be obtained by the reactant of isophthalonitrile. This reaction needs the reagent of 30percent aq. H2O2, K2CO3, and the solvent of dimethylsulfoxide. The yield is 99 %. In addition, this reaction should be taken for 10 minutes at ambient temperature.

Uses of this chemical: The 1,3-Benzenedicarboxamide could react with formaldehyde, and obtain the N,N,N',N'-tetrahydroxymethyl-isophtalamide. This reaction needs the solvent of propan-2-ol, H2O. The yield is 64 %.

When you are using this chemical, please be cautious about it as the following: Do not breathe dust. Avoid contact with skin and eyes.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(N)c1cccc(C(=O)N)c1
2.InChI: InChI=1/C8H8N2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)
3.InChIKey: QZUPTXGVPYNUIT-UHFFFAOYAB

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1261mg/kg (1261mg/kg) SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE

BEHAVIORAL: MUSCLE WEAKNESS

LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA
Annales Pharmaceutiques Francaises. Vol. 48, Pg. 23, 1990.
rat LD50 intraperitoneal 991mg/kg (991mg/kg) SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE

BEHAVIORAL: MUSCLE WEAKNESS

LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA
Annales Pharmaceutiques Francaises. Vol. 48, Pg. 23, 1990.

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