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| CAS No.: | 56375-85-0 |
|---|---|
| Name: | 4-Bromo-3,5-dihydroxy-N-methylbenzamide |
| Molecular Structure: | |
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| Formula: | C8H8BrNO3 |
| Molecular Weight: | 246.058 |
| Synonyms: | 3,5-DIHYDROXY-4-BROMO-N-METHYLBENZAMIDE;4-Bromo-3,5-dihydroxy-N-methylbenzamide;KUPLER;4-BROMO-3,5-DIHYDROXY BENZOIC ACID METHYLAMIDE;4-Bromo-ALPHA-resorcylic acid methylamide;Einecs 260-137-9 |
| EINECS: | 260-137-9 |
| Density: | 1.722 g/cm3 |
| Boiling Point: | 311.8 °C at 760 mmHg |
| Flash Point: | 142.3 °C |
| PSA: | 69.56000 |
| LogP: | 1.61080 |
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Specification
The 4-Bromo-3,5-dihydroxy-N-methylbenzamide, with cas registry number 56375-85-0, has the systematic name of 4-bromo-3,5-dihydroxy-N-methylbenzamide. And its IUPAC name is the same one. Besides this, it is also called benzamide, 4-bromo-3,5-dihydroxy-N-methyl-.
Physical properties about this chemical are: (1)ACD/LogP: 1.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.54; (4)ACD/LogD (pH 7.4): 1.06; (5)ACD/BCF (pH 5.5): 8.67; (6)ACD/BCF (pH 7.4): 2.9; (7)ACD/KOC (pH 5.5): 162.21; (8)ACD/KOC (pH 7.4): 54.17; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 38.77 Å2; (13)Index of Refraction: 1.637; (14)Molar Refractivity: 51.32 cm3; (15)Molar Volume: 142.8 cm3; (16)Polarizability: 20.34×10-24cm3; (17)Surface Tension: 62.1 dyne/cm; (18)Enthalpy of Vaporization: 57.47 kJ/mol; (19)Vapour Pressure: 0.000301 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1c(O)cc(C(=O)NC)cc1O
(2)InChI: InChI=1/C8H8BrNO3/c1-10-8(13)4-2-5(11)7(9)6(12)3-4/h2-3,11-12H,1H3,(H,10,13)
(3)InChIKey: QERSTEVWBUZWQF-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C8H8BrNO3/c1-10-8(13)4-2-5(11)7(9)6(12)3-4/h2-3,11-12H,1H3,(H,10,13)
(5)Std. InChIKey: QERSTEVWBUZWQF-UHFFFAOYSA-N