Product Name

  • Name

    3-(4-CARBOXYPHENYL)PYRAZOLE

  • EINECS
  • CAS No. 208511-67-5
  • Article Data1
  • CAS DataBase
  • Density 1.355 g/cm3
  • Solubility
  • Melting Point
  • Formula C11H10N2O2
  • Boiling Point 469.6 °C at 760 mmHg
  • Molecular Weight 188.186
  • Flash Point 237.8 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes 22
  • Molecular Structure Molecular Structure of 208511-67-5 (3-(4-CARBOXYPHENYL)PYRAZOLE)
  • Hazard Symbols IrritantXi
  • Synonyms 3-(4-Carboxyphenyl)-1H-pyrazole;
  • PSA 65.98000
  • LogP 1.77490

4-(1H-Pyrazol-5-yl)benzoic acid Specification

The 4-(1H-pyrazol-3-yl)benzoic acid, with the CAS registry number 208511-67-5, is also known as 3-(4-Carboxyphenyl)-1H-pyrazole. This chemical's molecular formula is C10H8N2O2 and molecular weight is 188.18. What's more, its systematic name is called 4-(1H-Pyrazol-5-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 4-(1H-pyrazol-3-yl)benzoic acid are: (1)ACD/LogP: 1.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.59; (4)ACD/LogD (pH 7.4): -0.99; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.39; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.644; (14)Molar Refractivity: 50.29 cm3; (15)Molar Volume: 138.7 cm3; (16)Surface Tension: 66.6 dyne/cm; (17)Density: 1.355 g/cm3; (18)Flash Point: 237.8 °C; (19)Enthalpy of Vaporization: 77.11 kJ/mol; (20)Boiling Point: 469.6 °C at 760 mmHg; (21)Vapour Pressure: 1.28E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c2ccc(c1ccnn1)cc2
(2) InChI: InChI=1/C10H8N2O2/c13-10(14)8-3-1-7(2-4-8)9-5-6-11-12-9/h1-6H,(H,11,12)(H,13,14)
(3) InChIKey: RFJWCCHRWJSWGI-UHFFFAOYAT

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