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

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Name

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

EINECS N/A
CAS No. 81282-82-8 Density 1.22 g/cm3
PSA 55.12000 LogP 2.18730
Solubility N/A Melting Point 163 °C
Formula C12H12N2O2 Boiling Point 381.8 °C at 760 mmHg
Molecular Weight 216.239 Flash Point 184.7 °C
Transport Information N/A Appearance N/A
Safety Risk Codes 22
Molecular Structure Molecular Structure of 81282-82-8 (4-(3,5-DIMETHYL-PYRAZOL-1-YL)-BENZOIC ACID) Hazard Symbols IrritantXi
Synonyms

Benzoicacid, p-(3,5-dimethylpyrazol-1-yl)- (6CI,7CI);4-(3,5-Dimethyl-1-pyrazolyl)benzoic acid;

Article Data 11

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

The Benzoic acid,4-(3,5-dimethyl-1H-pyrazol-1-yl)-, with the CAS registry number 81282-82-8, is also known as 4-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid. It belongs to the product categories of Carboxylic Acids; Phenyls & Phenyl-Het; Carboxylic Acids; Phenyls & Phenyl-Het. This chemical's molecular formula is C12H12N2O2 and molecular weight is 216.24. What's more, its IUPAC name is called 4-(3,5-Dimethylpyrazol-1-yl)benzoic acid. When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about Benzoic acid,4-(3,5-dimethyl-1H-pyrazol-1-yl)- are: (1) ACD/LogP: 2.71; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1; (4) Vapour Pressure: 1.64E-06 mmHg at 25°C; (5) ACD/BCF (pH 5.5): 1.31; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 13.76; (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: 1.606; (14) Molar Refractivity: 61.09 cm3; (15) Molar Volume: 177 cm3; (16) Surface Tension: 44.8 dyne/cm; (17) Density: 1.22 g/cm3; (18)Flash Point: 184.7 °C; (19) Enthalpy of Vaporization: 66.47 kJ/mol; (20) Boiling Point: 381.8 °C at 760 mmHg; (21) Melting Point: 163 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c2ccc(n1nc(cc1C)C)cc2
(2) InChI: InChI=1/C12H12N2O2/c1-8-7-9(2)14(13-8)11-5-3-10(4-6-11)12(15)16/h3-7H,1-2H3,(H,15,16)
(3) InChIKey: LXNGKWBJIIXNBD-UHFFFAOYAO

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