4-(2-BROMOETHYL)BENZOIC ACID

The Benzoic acid,4-(2-bromoethyl)-, with CAS registry number 52062-92-7, belongs to the following product category: Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts. It has the systematic name of 4-(2-bromoethyl)benzoic acid. And the chemical formula of this chemical is C₉H₉BrO₂. What's more, its EINECS is 257-632-7.

Physical properties of Benzoic acid,4-(2-bromoethyl)-: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.49; (4)ACD/LogD (pH 7.4): -0.09; (5)ACD/BCF (pH 5.5): 3.92; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 40.05; (8)ACD/KOC (pH 7.4): 1.06; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.597; (14)Molar Refractivity: 50.46 cm³; (15)Molar Volume: 147.9 cm³; (16)Polarizability: 20×10^-24cm³; (17)Surface Tension: 52.4 dyne/cm; (18)Density: 1.548 g/cm³; (19)Flash Point: 154.9 °C; (20)Enthalpy of Vaporization: 60.72 kJ/mol; (21)Boiling Point: 332.5 °C at 760 mmHg; (22)Vapour Pressure: 5.79E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by p-(b-bromoethyl)benzaldehyde. This reaction will need reagents NaOH, Br₂ and solvent H₂O, dioxane. The yield is about 75%.

Uses of Benzoic acid,4-(2-bromoethyl)-: it can be used to produce 4-(2-bromoethyl)-3-nitrobenzoic acid. This reaction will need reagents NaNO₃, H₂SO₄. The reaction time is 30 min with reaction temperature of 5 - 10 ℃. The yield is about 50%.

When you are using this chemical, please be cautious about it as the following:
The Benzoic acid,4-(2-bromoethyl)- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: BrCCc1ccc(cc1)C(=O)O
(2)InChI: InChI=1/C9H9BrO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6H2,(H,11,12)
(3)InChIKey: BKMRWJWLBHHGCF-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C9H9BrO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6H2,(H,11,12)
(5)Std. InChIKey: BKMRWJWLBHHGCF-UHFFFAOYSA-N