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10199-53-8

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Basic Information
CAS No.: 10199-53-8
Name: 1-METHYL-5-PHENYL-1H-PYRAZOLE-3-CARBOXYLIC ACID
Article Data: 8
Molecular Structure:
Molecular Structure of 10199-53-8 (1-METHYL-5-PHENYL-1H-PYRAZOLE-3-CARBOXYLIC ACID)
Formula: C11H10N2O2
Molecular Weight: 202.213
Synonyms: 1-methyl-5-phenyl-1H-pyrazole-3-carboxylic acid;
Density: 1.24 g/cm3
Melting Point: 144-145 °C
Boiling Point: 419.6 °C at 760 mmHg
Flash Point: 207.6 °C
Risk Codes:  Harmful:;
">  Harmful:;
Safety: 26
PSA: 55.12000
LogP: 1.78530
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Specification

The 1H-Pyrazole-3-carboxylicacid, 1-methyl-5-phenyl- has the CAS registry number 10199-53-8. This chemical's molecular formula is C11H10N2O2 and molecular weight is 202.21. What's more, its systematic name is 1-methyl-5-phenyl-1H-pyrazole-3-carboxylic acid. It is harmful.

Physical properties of 1H-Pyrazole-3-carboxylicacid, 1-methyl-5-phenyl- are: (1)ACD/LogP: 1.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.44; (4)ACD/LogD (pH 7.4): -1.1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 10.05; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.617; (14)Molar Refractivity: 56.66 cm3; (15)Molar Volume: 161.8 cm3; (16)Polarizability: 22.46×10-24cm3; (17)Surface Tension: 48.5 dyne/cm; (18)Density: 1.24 g/cm3; (19)Flash Point: 207.6 °C; (20)Enthalpy of Vaporization: 70.99 kJ/mol; (21)Boiling Point: 419.6 °C at 760 mmHg; (22)Vapour Pressure: 8.62E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(O)c2nn(c(c1ccccc1)c2)C
(2)InChI: InChI=1/C11H10N2O2/c1-13-10(7-9(12-13)11(14)15)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,15)
(3)InChIKey: ZDUDGEACIDDEPL-UHFFFAOYAG