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

Name
4-(3,5-DIMETHYL-PYRAZOL-1-YL)-BENZOIC ACID
EINECS
CAS No. 81282-82-8
Article Data11
CAS DataBase
Density 1.22 g/cm³
Solubility
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
Appearance
Safety
Risk Codes 22
Molecular Structure
Hazard Symbols Xi
Synonyms Benzoicacid, p-(3,5-dimethylpyrazol-1-yl)- (6CI,7CI);4-(3,5-Dimethyl-1-pyrazolyl)benzoic acid;
PSA 55.12000
LogP 2.18730

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

Product Name

4-(3,5-DIMETHYL-PYRAZOL-1-YL)-BENZOIC ACID

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

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