Benzoic acid,2-(3,5-dimethyl-1H-pyrazol-4-yl)- supplier

Name
2-(3,5-Dimethyl-1H-pyrazol-4-yl)benzoic acid
EINECS
CAS No. 321309-43-7
Density 1.262 g/cm³
Solubility
Melting Point 256 °C
Formula C₁₂H₁₂N₂O₂
Boiling Point 391.2 °C at 760 mmHg
Molecular Weight 216.239
Flash Point 190.4 °C
Transport Information
Appearance
Safety
Risk Codes Xi:Irritant;
Molecular Structure
Hazard Symbols Xi
Synonyms 2-(3,5-Dimethyl-1H-pyrazol-4-yl)benzoic acid;4-Carboxyphenyl-3,5-dimethylpyrazole;
PSA 65.98000
LogP 2.39170

Benzoic acid,2-(3,5-dimethyl-1H-pyrazol-4-yl)- Specification

The CAS register number of Benzoic acid,2-(3,5-dimethyl-1H-pyrazol-4-yl)- is 321309-43-7. It also can be called as 4-Carboxyphenyl-3,5-dimethylpyrazole and the systematic name about this chemical is 2-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid. The molecular formula about this chemical is C₁₂H₁₂N₂O₂ and the molecular weight is 216.24.

Physical properties about Benzoic acid,2-(3,5-dimethyl-1H-pyrazol-4-yl)- are: (1)ACD/LogP: 2.02; (2)ACD/LogD (pH 5.5): 0.35; (3)ACD/LogD (pH 7.4): -0.99; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 6.39; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 44.12Å²; (12)Index of Refraction: 1.616; (13)Molar Refractivity: 59.94 cm³; (14)Molar Volume: 171.3 cm³; (15)Polarizability: 23.76x10^-24cm³; (16)Surface Tension: 57.4 dyne/cm; (17)Flash Point: 190.4 °C; (18)Enthalpy of Vaporization: 67.58 kJ/mol; (19)Boiling Point: 391.2 °C at 760 mmHg; (20)Vapour Pressure: 8.04E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccccc1c2c(nnc2C)C
(2)InChI: InChI=1/C12H12N2O2/c1-7-11(8(2)14-13-7)9-5-3-4-6-10(9)12(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
(3)InChIKey: JNHKHFADRGJMJS-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C12H12N2O2/c1-7-11(8(2)14-13-7)9-5-3-4-6-10(9)12(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
(5)Std. InChIKey: JNHKHFADRGJMJS-UHFFFAOYSA-N

Product Name

2-(3,5-Dimethyl-1H-pyrazol-4-yl)benzoic acid

Benzoic acid,2-(3,5-dimethyl-1H-pyrazol-4-yl)- Specification

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