-
Name
Ethyl 5-bromo-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate
- EINECS
- CAS No. 1082828-31-6
- Density 1.545 g/cm3
- Solubility
- Melting Point
- Formula C12H10BrFN2O2
- Boiling Point 370.54 °C at 760 mmHg
- Molecular Weight 313.126
- Flash Point 177.896 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms ethyl 5-bromo-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate;5-Bromo-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester
- PSA 44.12000
- LogP 2.95060
Ethyl 5-bromo-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate Specification
This chemical is called Ethyl 5-bromo-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate, and it's also named as 5-Bromo-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester. With the molecular formula of C12H10BrFN2O2, its molecular weight is 313.12. The CAS registry number of this chemical is 1082828-31-6.
Other characteristics of the Ethyl 5-bromo-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate can be summarised as followings: (1)ACD/LogP: 2.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.947; (4)ACD/LogD (pH 7.4): 2.947; (5)ACD/BCF (pH 5.5): 102.226; (6)ACD/BCF (pH 7.4): 102.226; (7)ACD/KOC (pH 5.5): 955.116; (8)ACD/KOC (pH 7.4): 955.116; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 69.242 cm3; (15)Molar Volume: 202.684 cm3; (16)Polarizability: 27.45×10-24cm3; (17)Surface Tension: 44.332 dyne/cm; (18)Density: 1.545 g/cm3; (19)Flash Point: 177.896 °C; (20)Enthalpy of Vaporization: 61.745 kJ/mol; (21)Boiling Point: 370.54 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: CCOC(=O)c1cnn(c1Br)c2ccc(cc2)F
2.InChI: InChI=1/C12H10BrFN2O2/c1-2-18-12(17)10-7-15-16(11(10)13)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3
3.InChIKey: IXYYMEMMUBMROA-UHFFFAOYAE
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