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4-Bromo-2,6-dimethylbenzoic acid

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Name

4-Bromo-2,6-dimethylbenzoic acid

EINECS N/A
CAS No. 74346-19-3 Density 1.52 g/cm3
PSA 37.30000 LogP 2.76410
Solubility N/A Melting Point 197-198 °C
Formula C9H9BrO2 Boiling Point 321.106 °C at 760 mmHg
Molecular Weight 229.073 Flash Point 148 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 74346-19-3 (4-bromo-2,6-dimethylbenzoic acid) Hazard Symbols N/A
Synonyms

4-Bromo-2,6-dimethylbenzoicacid;

Article Data 10

4-Bromo-2,6-dimethylbenzoic acid 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

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