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Basic Information
CAS No.: 175203-24-4
Name: 3-(4-BROMO-3,5-DIMETHYL-PYRAZOL-1-YLMETHYL)-BENZOIC ACID
Molecular Structure:
Molecular Structure of 175203-24-4 (3-(4-BROMO-3,5-DIMETHYL-PYRAZOL-1-YLMETHYL)-BENZOIC ACID)
Formula: C13H13BrN2O2
Molecular Weight: 309.16
Synonyms: 3-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid;Benzoic acid, 3-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-;
Density: 1.5 g/cm3
Melting Point: 226-228
Boiling Point: 479.2 °C at 760 mmHg
Flash Point: 243.6 °C
Hazard Symbols: R36/37/38:Irritating to eyes, respiratory system and skin.;
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
PSA: 55.12000
LogP: 3.00890
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Specification

The Benzoicacid, 3-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-, with the CAS registry number 175203-24-4, has the systematic name of 3-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid. It is a kind of irritant chemical, and the molecular formula of the chemical is C13H13BrN2O2.

The characteristics of Benzoicacid, 3-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]- are as followings: (1)ACD/LogP: 3.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.14; (4)ACD/LogD (pH 7.4): 0.6; (5)ACD/BCF (pH 5.5): 11.74; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 83.35; (8)ACD/KOC (pH 7.4): 2.43; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.63; (14)Molar Refractivity: 73.25 cm3; (15)Molar Volume: 205.7 cm3; (16)Polarizability: 29.04×10-24cm3; (17)Surface Tension: 47.5 dyne/cm; (18)Density: 1.5 g/cm3; (19)Flash Point: 243.6 °C; (20)Enthalpy of Vaporization: 78.31 kJ/mol; (21)Boiling Point: 479.2 °C at 760 mmHg; (22)Vapour Pressure: 5.42E-10 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1cc(ccc1)Cn2nc(c(Br)c2C)C
(2)InChI: InChI=1/C13H13BrN2O2/c1-8-12(14)9(2)16(15-8)7-10-4-3-5-11(6-10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)
(3)InChIKey: HSTGVTRSHDNWHK-UHFFFAOYAS