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Ethyl 5-iodo-1H-pyrazole-3-carboxylate

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Name

Ethyl 5-iodo-1H-pyrazole-3-carboxylate

EINECS N/A
CAS No. 141998-77-8 Density 1.936 g/cm3
PSA 54.98000 LogP 1.19100
Solubility N/A Melting Point N/A
Formula C6H7IN2O2 Boiling Point 377.606 °C at 760 mmHg
Molecular Weight 266.038 Flash Point 182.17 °C
Transport Information N/A Appearance white crystalline power
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 141998-77-8 (Ethyl 5-iodo-1H-pyrazole-3-carboxylate) Hazard Symbols N/A
Synonyms

pyridin-2-ylamino

Article Data 3

Ethyl 5-iodo-1H-pyrazole-3-carboxylate Specification

The Ethyl 5-iodo-1H-pyrazole-3-carboxylate has CAS registry number 141998-77-8. This chemical's molecular formula is C6H7IN2O2 and molecular weight is 266.03645. What's more, its systematic name is Ethyl 5-iodo-1H-pyrazole-3-carboxylate.

Physical properties about Ethyl 5-iodo-1H-pyrazole-3-carboxylate are: (1)ACD/LogP: 2.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.787; (4)ACD/LogD (pH 7.4): 2.73; (5)ACD/BCF (pH 5.5): 77.249; (6)ACD/BCF (pH 7.4): 67.713; (7)ACD/KOC (pH 5.5): 781.167; (8)ACD/KOC (pH 7.4): 684.731; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 54.98 Å2; (13)Index of Refraction: 1.617; (14)Molar Refractivity: 48.09 cm3; (15)Molar Volume: 137.452 cm3; (16)Polarizability: 19.064×10-24 cm3; (17)Surface Tension: 59.2 dyne/cm; (18)Density: 1.936 g/cm3; (19)Flash Point: 182.17 °C; (20)Enthalpy of Vaporization: 62.539 kJ/mol; (21)Boiling Point: 377.606 °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)c1cc([nH]n1)I
(2) InChI: InChI=1/C6H7IN2O2/c1-2-11-6(10)4-3-5(7)9-8-4/h3H,2H2,1H3,(H,8,9)
(3) InChIKey: PKGRSCADNBDVRY-UHFFFAOYAR

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