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| CAS No.: | 74346-19-3 |
|---|---|
| Name: | 4-bromo-2,6-dimethylbenzoic acid |
| Article Data: | 10 |
| Molecular Structure: | |
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| Formula: | C9H9BrO2 |
| Molecular Weight: | 229.073 |
| Synonyms: | 4-Bromo-2,6-dimethylbenzoicacid; |
| Density: | 1.52 g/cm3 |
| Melting Point: | 197-198 °C |
| Boiling Point: | 321.106 °C at 760 mmHg |
| Flash Point: | 148 °C |
| PSA: | 37.30000 |
| LogP: | 2.76410 |
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Specification
The 4-Bromo-2,6-dimethylbenzoic acid with the CAS number 74346-19-3 is also called Benzoic acid,4-bromo-2,6-dimethyl-. Its molecular formula is C9H9BrO2. This chemical is a kind of organics. It should be stored in dry and cool environment.
The properties of the chemical are: (1)ACD/LogP: 3.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 3; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 19; (8)ACD/KOC (pH 7.4): 2; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 50.523 cm3; (15)Molar Volume: 150.698 cm3; (16)Polarizability: 20.029×10-24cm3; (17)Surface Tension: 47.291 dyne/cm; (18)Enthalpy of Vaporization: 59.418 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(c(C(=O)O)c(c1)C)C
(2)InChI: InChI=1/C9H9BrO2/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3-4H,1-2H3,(H,11,12)
(3)InChIKey: DJZAABLAECNINV-UHFFFAOYAZ