4-(BROMOMETHYL)PHENOXYACETIC ACID

The Acetic acid,2-[4-(bromomethyl)phenoxy]- with CAS registry number of 126771-41-3 is also known as Aceticacid, [4-(bromomethyl)phenoxy]- (9CI). The systematic name is  [4-(Bromomethyl)phenoxy]acetic acid. It belongs to product categories of Phenoxyacetic Acids and Alcohols (substituted). In addition, the formula is C₉H₉BrO₃ and the molecular weight is 245.07. This chemical is a white or light brown powder and should be stored in sealed containers in cool, dry place and away from oxidizing agents or alkali. 

Physical properties about Acetic acid,2-[4-(bromomethyl)phenoxy]- are: (1)ACD/LogP: 2.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.31; (4)ACD/LogD (pH 7.4): -1.59; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.37; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53Ų; (13)Index of Refraction: 1.587; (14)Molar Refractivity: 51.77 cm³; (15)Molar Volume: 154 cm³; (16)Polarizability: 20.52×10^-24cm³; (17)Surface Tension: 52.3 dyne/cm; (18)Density: 1.59 g/cm³; (19)Flash Point: 173.3 °C; (20)Enthalpy of Vaporization: 64.26 kJ/mol; (21)Boiling Point: 363 °C at 760 mmHg; (22)Vapour Pressure: 6.63E-06 mmHg at 25 °C.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of 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: BrCc1ccc(OCC(=O)O)cc1
2. InChI: InChI=1/C9H9BrO3/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-4H,5-6H2,(H,11,12)
3. InChIKey: COFFWUSSQYARLB-UHFFFAOYAU
4. Std. InChI: InChI=1S/C9H9BrO3/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-4H,5-6H2,(H,11,12)
5. Std. InChIKey: COFFWUSSQYARLB-UHFFFAOYSA-N