4-BROMO-1-METHYL-1H-PYRAZOLE-3-CARBOXYLIC ACID

The 1H-Pyrazole-3-carboxylicacid, 4-bromo-1-methyl has CAS registry number 84547-86-4. This chemical's molecular formula is C₅H₅BrN₂O₂ and molecular weight is 205.01. What's more, its IUPAC name is 4-bromo-1-methylpyrazole-3-carboxylic acid.

Physical properties of 1H-Pyrazole-3-carboxylicacid, 4-bromo-1-methyl- are: (1)ACD/LogP: 0.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.54; (4)ACD/LogD (pH 7.4): -3.04; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.12 Å²; (13)Index of Refraction: 1.658; (14)Molar Refractivity: 39.11 cm³; (15)Molar Volume: 106.1 cm³; (16)Polarizability: 15.5×10^-24cm³; (17)Surface Tension: 58.7 dyne/cm; (18)Density: 1.93 g/cm³; (19)Flash Point: 163.9 °C; (20)Enthalpy of Vaporization: 62.44 kJ/mol; (21)Boiling Point: 347.4 °C at 760 mmHg; (22)Vapour Pressure: 2.03E-05 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 may also cause damage to health. This product is harmful if swallowed. What's more, you should avoid breathe dust. 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. 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: O=C(O)c1nn(cc1Br)C
(2)Std. InChI: InChI=1S/C5H5BrN2O2/c1-8-2-3(6)4(7-8)5(9)10/h2H,1H3,(H,9,10)
(3)Std. InChIKey: LEEPGDCCHVRYHK-UHFFFAOYSA-N