CAS No.81282-82-8,4-(3,5-DIMETHYL-PYRAZOL-1-YL)-BENZOIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	81282-82-8
Name:	4-(3,5-DIMETHYL-PYRAZOL-1-YL)-BENZOIC ACID
Article Data:	11

Formula:	C₁₂H₁₂N₂O₂
Molecular Weight:	216.239
Synonyms:	Benzoicacid, p-(3,5-dimethylpyrazol-1-yl)- (6CI,7CI);4-(3,5-Dimethyl-1-pyrazolyl)benzoic acid;
Density:	1.22 g/cm³
Melting Point:	163 °C
Boiling Point:	381.8 °C at 760 mmHg
Flash Point:	184.7 °C
Hazard Symbols:	Xi
Risk Codes:	22
PSA:	55.12000
LogP:	2.18730

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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