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CAS No.: | 116344-17-3 |
---|---|
Name: | 1-PHENYL-5-PROPYL-1H-PYRAZOLE-4-CARBOXYLIC ACID |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C13H14N2O2 |
Molecular Weight: | 230.26 |
Synonyms: | 1-Phenyl-5-propyl-1H-pyrazole-4-carboxylicacid; |
Density: | 1.18 g/cm3 |
Melting Point: | 107 °C |
Boiling Point: | 391.9 °C at 760 mmHg |
Flash Point: | 190.8 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:Irritant; "> Xi:Irritant; |
PSA: | 55.12000 |
LogP: | 2.52300 |
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The 1H-Pyrazole-4-carboxylicacid, 1-phenyl-5-propyl-, with its CAS registry number 116344-17-3, has the IUPAC name of 1-phenyl-5-propylpyrazole-4-carboxylic acid. With the molecular foumula of C13H14N2O2, its formula weight is 230.26.
The characteristics of 1H-Pyrazole-4-carboxylicacid, 1-phenyl-5-propyl- are as follows: (1)ACD/LogP: 3.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.95; (4)ACD/LogD (pH 7.4): 0.42; (5)ACD/BCF (pH 5.5): 8.49; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 66.03; (8)ACD/KOC (pH 7.4): 1.93; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.594; (14)Molar Refractivity: 65.88 cm3; (15)Molar Volume: 194 cm3; (16)Polarizability: 26.11×10-24cm3; (17)Surface Tension: 45.6 dyne/cm; (18)Density: 1.18 g/cm3; (19)Flash Point: 190.8 °C; (20)Enthalpy of Vaporization: 67.67 kJ/mol; (21)Boiling Point: 391.9 °C at 760 mmHg; (22)Vapour Pressure: 7.61E-07 mmHg at 25°C; (23)Exact Mass: 230.105528; (24)MonoIsotopic Mass: 230.105528; (25)Topological Polar Surface Area: 55.1 (26)Heavy Atom Count: 17; (27)Complexity: 264.
What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: CCCC1=C(C=NN1C2=CC=CC=C2)C(=O)O
(2)InChI: InChI=1S/C13H14N2O2/c1-2-6-12-11(13(16)17)9-14-15(12)10-7-4-3-5-8-10/h3-
5,7-9H,2,6H2,1H3,(H,16,17)
(3)InChIKey: CBYITWPSSDTYTN-UHFFFAOYSA-N