Benzoic acid,5-bromo-2-methyl-

The 5-Bromo-2-methylbenzoic acid, with the CAS registry number 79669-49-1, is also known as NSC403996. It belongs to the product categories of Aromatic Nitriles; Carboxylic Acids; Phenyls & Phenyl-Het; Organic Acids; Acids & Esters; Bromine Compounds; Carboxylic Acids; Phenyls & Phenyl-Het; C8; Carbonyl Compounds. This chemical's molecular formula is C₈H₇BrO₂ and molecular weight is 215.04398. Its IUPAC name is called 5-bromo-2-methylbenzoic acid.

Physical properties of 5-Bromo-2-methylbenzoic acid: (1)ACD/LogP: 3.17; (2)ACD/LogD (pH 5.5): 1.17; (3)ACD/LogD (pH 7.4): 0.09; (4)ACD/BCF (pH 5.5): 1.53; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 12.76; (7)ACD/KOC (pH 7.4): 1.05; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.595; (12)Molar Refractivity: 45.69 cm³; (13)Molar Volume: 134.4 cm³; (14)Surface Tension: 50 dyne/cm; (15)Density: 1.599 g/cm³; (16)Flash Point: 147 °C; (17)Enthalpy of Vaporization: 59.23 kJ/mol; (18)Boiling Point: 319.4 °C at 760 mmHg; (19)Vapour Pressure: 0.000141 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(C=C(C=C1)Br)C(=O)O
(2)InChI: InChI=1S/C8H7BrO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
(3)InChIKey: SEENCYZQHCUTSB-UHFFFAOYSA-N