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175137-17-4
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Basic Information
CAS No.: 175137-17-4
Name: 1-(4-CHLOROPHENYL)-5-PROPYL-1H-PYRAZOLE-4-CARBOXYLIC ACID
Molecular Structure:
Molecular Structure of 175137-17-4 (1-(4-CHLOROPHENYL)-5-PROPYL-1H-PYRAZOLE-4-CARBOXYLIC ACID)
Formula: C13H13ClN2O2
Molecular Weight: 264.71
Synonyms: 1-(4-Chlorophenyl)-5-propyl-1H-pyrazole-4-carboxylicacid;
Density: 1.3g/cm3
Melting Point: 116 °C
Boiling Point: 415 °C at 760 mmHg
Flash Point: 204.8 °C
Hazard Symbols: IrritantXi
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
PSA: 55.12000
LogP: 3.17640
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Specification

The 1H-Pyrazole-4-carboxylicacid, 1-(4-chlorophenyl)-5-propyl-, with CAS registry number 175137-17-4, has the systematic name of 1-(4-chlorophenyl)-5-propyl-1H-pyrazole-4-carboxylic acid. This chemical may cause inflammation to the skin or other mucous membranes. And the chemical formula of this chemical is C13H13ClN2O2.

Physical properties of 1H-Pyrazole-4-carboxylicacid, 1-(4-chlorophenyl)-5-propyl-: (1)ACD/LogP: 3.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.46; (4)ACD/LogD (pH 7.4): 0.98; (5)ACD/BCF (pH 5.5): 19.77; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 114.42; (8)ACD/KOC (pH 7.4): 3.72; (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: 1.609; (14)Molar Refractivity: 70.48 cm3; (15)Molar Volume: 203.4 cm3; (16)Polarizability: 27.94×10-24cm3; (17)Surface Tension: 47.2 dyne/cm; (18)Density: 1.3 g/cm3; (19)Flash Point: 204.8 °C; (20)Enthalpy of Vaporization: 70.43 kJ/mol; (21)Boiling Point: 415 °C at 760 mmHg; (22)Vapour Pressure: 1.25E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc2ccc(n1ncc(c1CCC)C(=O)O)cc2
(2)InChI: InChI=1/C13H13ClN2O2/c1-2-3-12-11(13(17)18)8-15-16(12)10-6-4-9(14)5-7-10/h4-8H,2-3H2,1H3,(H,17,18)
(3)InChIKey: RTLVBOYPVGHHGC-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C13H13ClN2O2/c1-2-3-12-11(13(17)18)8-15-16(12)10-6-4-9(14)5-7-10/h4-8H,2-3H2,1H3,(H,17,18)
(5)Std. InChIKey: RTLVBOYPVGHHGC-UHFFFAOYSA-N