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CAS No.: | 27363-77-5 |
---|---|
Name: | 2-(3,5-DIMETHYL-PYRAZOL-1-YL)-BENZOIC ACID |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C12H12N2O2 |
Molecular Weight: | 216.239 |
Synonyms: | Benzoicacid, o-(3,5-dimethylpyrazol-1-yl)- (8CI);2-(3,5-Dimethyl-pyrazol-1-yl)-benzoic acid; |
Density: | 1.22 g/cm3 |
Melting Point: | 147-149 °C |
Boiling Point: | 385.8 °C at 760 mmHg |
Flash Point: | 187.1 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36 |
Safety: | 26 |
PSA: | 55.12000 |
LogP: | 2.18730 |
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The Benzoic acid,2-(3,5-dimethyl-1H-pyrazol-1-yl)- is an organic compound with the formula C12H12N2O2. The systematic name of this chemical is 2-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid. With the CAS registry number 27363-77-5, it is also named as 2-(3,5-Dimethyl-pyrazol-1-yl)-benzoic acid. Besides, its molecular weight is 216.24.
The physical properties of Benzoic acid,2-(3,5-dimethyl-1H-pyrazol-1-yl)- are: (1)ACD/LogP: 2.71; (2)ACD/LogD (pH 5.5): 0.75; (3)ACD/LogD (pH 7.4): -0.36; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 7.85; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 44.12 Å2; (12)Index of Refraction: 1.606; (13)Molar Refractivity: 61.09 cm3; (14)Molar Volume: 177 cm3; (15)Polarizability: 24.21×10-24 cm3; (16)Surface Tension: 44.8 dyne/cm; (17)Density: 1.22 g/cm3; (18)Flash Point: 187.1 °C; (19)Enthalpy of Vaporization: 66.94 kJ/mol; (20)Boiling Point: 385.8 °C at 760 mmHg; (21)Vapour Pressure: 1.21E-06 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccccc1n2nc(cc2C)C
(2)Std. InChI: InChI=1S/C12H12N2O2/c1-8-7-9(2)14(13-8)11-6-4-3-5-10(11)12(15)16/h3-7H,1-2H3,(H,15,16)
(3)Std. InChIKey: LTPVMKDDNQWFOG-UHFFFAOYSA-N