4-(1-BROMOETHYL)BENZOIC ACID

The Benzoic acid,4-(1-bromoethyl)-, with the CAS registry number 113023-73-7, is also known as 4-(Bromoethyl)benzoic acid. This chemical's molecular formula is C₉H₉BrO₂ and molecular weight is 229.07. What's more, its systematic name is 4-(1-Bromoethyl)benzoic acid. It is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. What's more, it should be protected from oxides.

Physical properties of Benzoic acid,4-(1-bromoethyl)- are: (1)ACD/LogP: 2.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.55; (4)ACD/LogD (pH 7.4): 0.03; (5)ACD/BCF (pH 5.5): 4.09; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 38.26; (8)ACD/KOC (pH 7.4): 1.17; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.594; (14)Molar Refractivity: 50.46 cm³; (15)Molar Volume: 148.7 cm³; (16)Polarizability: 20×10^-24 cm³; (17)Surface Tension: 50.6 dyne/cm; (18)Density: 1.54 g/cm³; (19)Flash Point: 150 °C; (20)Enthalpy of Vaporization: 59.79 kJ/mol; (21)Boiling Point: 324.3 °C at 760 mmHg; (22)Vapour Pressure: 0.000101 mmHg at 25°C.

Uses of Benzoic acid,4-(1-bromoethyl)-: it can be used to produce 4-(1-bromo-ethyl)-benzoic acid ethyl ester at the temperature of 0-25 °C. It will need reagent AcCl and the yield is about 92%.

When you are using this chemical, please be cautious about it as the following:
It can Cause burns. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, you need seek medical advice immediately (show the label where possible). When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: BrC(c1ccc(C(=O)O)cc1)C
(2)InChI: InChI=1S/C9H9BrO2/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-6H,1H3,(H,11,12)
(3)InChIKey: VICCYULHZWEWMB-UHFFFAOYSA-N