3-(3-Bromophenyl)propionic acid

The IUPAC name of 3-(3-Bromophenyl)propionic acid is 3-(3-bromophenyl)propanoic acid. With the CAS registry number 42287-90-1, it is also named as Benzenepropanoic acid,3-bromo-. The product's categories are API Intermediates; C9; Carbonyl Compounds; Carboxylic Acids. Besides, it is solid, which should be stored in sealed, cool, dry place. In addition, its molecular formula is C₉H₉BrO₂ and its molecular weight is 229.07.

The other characteristics of 3-(3-Bromophenyl)propionic acid can be summarized as: (1)ACD/LogP: 2.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.64; (4)ACD/LogD (pH 7.4): -0.16; (5)ACD/BCF (pH 5.5): 6.13; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 67.71; (8)ACD/KOC (pH 7.4): 1.06; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.578; (13)Molar Refractivity: 49.68 cm³; (14)Molar Volume: 149.5 cm³; (15)Surface Tension: 49.1 dyne/cm; (16)Density: 1.531 g/cm³; (17)Flash Point: 157.2 °C; (18)Melting point 72-76 °C; (19)Enthalpy of Vaporization: 61.16 kJ/mol; (20)Boiling Point: 336.3 °C at 760 mmHg; (21)Vapour Pressure: 4.44E-05 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it may cause burns. It is also harmful if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
(1)SMILES: Brc1cc(ccc1)CCC(=O)O
(2)InChI: InChI=1/C9H9BrO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H,11,12)
(3)InChIKey: DWKWMFSWLCIMKI-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C9H9BrO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H,11,12)
(5)Std. InChIKey: DWKWMFSWLCIMKI-UHFFFAOYSA-N