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460331-53-7

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Basic Information
CAS No.: 460331-53-7
Name: 5-Chloro-1-p-tolyl-1H-pyrazole-3-carboxylic acid ethyl ester
Molecular Structure:
Molecular Structure of 460331-53-7 (5-Chloro-1-p-tolyl-1H-pyrazole-3-carboxylic acid ethyl ester)
Formula: C13H13ClN2O2
Molecular Weight: 264.7075
Synonyms: Ethyl 5-chloro-1-(p-tolyl)pyrazole-3-carboxylate;
Density: 1.25 g/cm3
Boiling Point: 378.636 °C at 760 mmHg
Flash Point: 182.793 °C
PSA: 44.12000
LogP: 3.01080
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Specification

The CAS registry number of 5-Chloro-1-p-tolyl-1H-pyrazole-3-carboxylic acid ethyl ester is 460331-53-7. The molecular formula of this chemical is C13H13ClN2O2 and molecular weight is 264.7075.  Its systematic name is Ethyl 5-chloro-1-(p-tolyl)pyrazole-3-carboxylate. What's more, it should be stored in condition of cold and dry. 

Physical properties about 5-Chloro-1-p-tolyl-1H-pyrazole-3-carboxylic acid ethyl ester are: (1)ACD/LogP: 5.11; (2)#of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.108; (4)ACD/LogD (pH 7.4): 5.108; (5)ACD/BCF (pH 5.5): 4487.559; (6)ACD/BCF (pH 7.4): 4487.559; (7)ACD/KOC (pH 5.5): 14312.059; (8)ACD/KOC (pH 7.4): 14312.059; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 70.839 cm3; (15)Molar Volume: 211.749 cm3; (16)Polarizability: 28.083×10-24 cm3; (17)Surface Tension: 42.051 dyne/cm; (18)Density: 1.25 g/cm3; (19)Flash Point: 182.793 °C; (20)Enthalpy of Vaporization: 62.656 kJ/mol; (21)Boiling Point: 378.636 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CCOC(=O)c1cc(n(n1)c2ccc(cc2)C)Cl
(2) InChI: InChI=1/C13H13ClN2O2/c1-3-18-13(17)11-8-12(14)16(15-11)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3
(3) InChIKey: UPAJJYKHTRDKKI-UHFFFAOYAI