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| CAS No.: | 1740-57-4 |
|---|---|
| Name: | ISOPHTHALAMIDE |
| Molecular Structure: | |
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| Formula: | C8H8N2O2 |
| Molecular Weight: | 164.164 |
| Synonyms: | Isophthalamide(6CI,7CI,8CI);Isophthalic acid diamide;m-Carbamoylbenzamide;m-Phthalamide; |
| EINECS: | 217-104-9 |
| Density: | 1.294 g/cm3 |
| Melting Point: | 268-270 °C |
| Boiling Point: | 430.8 °C at 760 mmHg |
| Flash Point: | 214.4 °C |
| Safety: | 22-24/25 |
| PSA: | 86.18000 |
| LogP: | 1.28500 |
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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.
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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 %.
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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. |