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175137-54-9

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Basic Information
CAS No.: 175137-54-9
Name: ETHYL 2-(4-BROMO-3,5-DIMETHYL-1H-PYRAZOL-1-YL)ACETATE
Article Data: 3
Molecular Structure:
Molecular Structure of 175137-54-9 (ETHYL 2-(4-BROMO-3,5-DIMETHYL-1H-PYRAZOL-1-YL)ACETATE)
Formula: C9H13BrN2O2
Molecular Weight: 261.118
Synonyms: Ethyl[4-bromo-3,5-dimethyl-1H-pyrazol-1-yl]acetate;
Density: 1.46 g/cm3
Boiling Point: 319.6 °C at 760 mmHg
Flash Point: 147.1 °C
Hazard Symbols: Xn
Risk Codes: 22
PSA: 44.12000
LogP: 1.82550
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Specification

The 1H-Pyrazole-1-aceticacid, 4-bromo-3,5-dimethyl-, ethyl ester, with CAS registry number 175137-54-9, has the systematic name of ethyl (4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetate. And the chemical formula of this chemical is C9H13BrN2O2.

Physical properties of 1H-Pyrazole-1-aceticacid, 4-bromo-3,5-dimethyl-, ethyl ester: (1)ACD/LogP: 2.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.49; (4)ACD/LogD (pH 7.4): 2.49; (5)ACD/BCF (pH 5.5): 46.01; (6)ACD/BCF (pH 7.4): 46.01; (7)ACD/KOC (pH 5.5): 539.33; (8)ACD/KOC (pH 7.4): 539.33; (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: 1.561; (14)Molar Refractivity: 57.72 cm3; (15)Molar Volume: 178.1 cm3; (16)Polarizability: 22.88×10-24cm3; (17)Surface Tension: 39.5 dyne/cm; (18)Density: 1.46 g/cm3; (19)Flash Point: 147.1 °C; (20)Enthalpy of Vaporization: 56.12 kJ/mol; (21)Boiling Point: 319.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000336 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)Cn1nc(c(Br)c1C)C
(2)InChI: InChI=1/C9H13BrN2O2/c1-4-14-8(13)5-12-7(3)9(10)6(2)11-12/h4-5H2,1-3H3
(3)InChIKey: YWDSLMPDMFFYNV-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C9H13BrN2O2/c1-4-14-8(13)5-12-7(3)9(10)6(2)11-12/h4-5H2,1-3H3
(5)Std. InChIKey: YWDSLMPDMFFYNV-UHFFFAOYSA-N