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| CAS No.: | 205873-56-9 |
|---|---|
| Name: | 3,4-DIACETAMIDOBENZOIC ACID |
| Molecular Structure: | |
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| Formula: | C11H12N2O4 |
| Molecular Weight: | 236.22 |
| Synonyms: | 3,4-Bis(acetylamino)benzoicacid;3,4-Diacetamidobenzoate; |
| Density: | 1.404 g/cm3 |
| Melting Point: | 226-228 °C |
| Boiling Point: | 569.3 °C at 760 mmHg |
| Flash Point: | 298.1 °C |
| Hazard Symbols: |
 Xi
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| Safety: | 24/25 |
| PSA: | 95.50000 |
| LogP: | 1.44760 |
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Specification
The Benzoic acid,3,4-bis(acetylamino)-, with the CAS registry number 205873-56-9, is also known as 3,4-Bis(acetylamino)benzoic acid. It belongs to the product categories of Aromatic Carboxylic Acids; Amides; Anilides; Anhydrides & Salts. This chemical's molecular formula is C11H12N2O4 and molecular weight is 236.22. What's more, its IUPAC name is called 3,4-Diacetamidobenzoate.
Physical properties about Benzoic acid,3,4-bis(acetylamino)- are: (1) ACD/LogP: 0.76; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -0.61; (4) ACD/LogD (pH 7.4): -2.14; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 2.63; (8) ACD/KOC (pH 7.4): 1; (9) #H bond acceptors: 6; (10) #H bond donors: 3; (11) #Freely Rotating Bonds: 3; (12) Polar Surface Area: 66.92 Å2; (13) Index of Refraction: 1.655; (14) Molar Refractivity: 61.72 cm3; (15) Molar Volume: 168.1 cm3; (16) Surface Tension: 64.7 dyne/cm; (17) Density: 1.404 g/cm3; (18) Flash Point: 298.1 °C; (19) Enthalpy of Vaporization: 89.86 kJ/mol; (20) Boiling Point: 569.3 °C at 760 mmHg; (21) Vapour Pressure: 8.45E-14 mmHg at 25 °C; (22) Melting Point: 226-228 °C.
When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes. Therefore, you should avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(Nc1cc(ccc1NC(=O)C)C(=O)O)C
(2) InChI: InChI=1/C11H12N2O4/c1-6(14)12-9-4-3-8(11(16)17)5-10(9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17)
(3) InChIKey: GHTLCMPYQOFKCS-UHFFFAOYAO