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1015936-63-6

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Basic Information
CAS No.: 1015936-63-6
Name: 2-BROMO-1-(1,3-DIMETHYL-1H-PYRAZOL-5-YL)ETHANONE
Molecular Structure:
Molecular Structure of 1015936-63-6 (2-BROMO-1-(1,3-DIMETHYL-1H-PYRAZOL-5-YL)ETHANONE)
Formula: C7H9BrN2O
Molecular Weight: 217.065
Synonyms: prasugrel intermediate
Density: 1.54±0.1 g/cm3(Predicted)
Boiling Point: 291.7±25.0 °C(Predicted)
Flash Point: 130.2oC
Appearance: white powder
PSA: 34.89000
LogP: 1.30610
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Specification

The 2-Bromo-1-(1, 3-dimethyl-1H-pyrazol-5-yl)ethanone has CAS registry number 1015936-63-6. It belongs to the product category of Heterocycle. This chemical's molecular formula is C7H9BrN2O and molecular weight is 217.06. What's more, its systematic name is 2-Bromo-1-(1, 3-dimethyl-1H-pyrazol-5-yl)ethanone.

Physical properties about 2-Bromo-1-(1, 3-dimethyl-1H-pyrazol-5-yl)ethanone are: (1)ACD/LogP: 0.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.6; (4)ACD/LogD (pH 7.4): 0.6; (5)ACD/BCF (pH 5.5): 1.68; (6)ACD/BCF (pH 7.4): 1.68; (7)ACD/KOC (pH 5.5): 50.46; (8)ACD/KOC (pH 7.4): 50.46; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 34.89 Å2; (13)Index of Refraction: 1.589; (14)Molar Refractivity: 47.3 cm3; (15)Molar Volume: 140.2 cm3; (16)Polarizability: 18.75×10-24 cm3; (17)Surface Tension: 42.4 dyne/cm; (18)Density: 1.54 g/cm3; (19)Flash Point: 130.2 °C; (20)Enthalpy of Vaporization: 53.12 kJ/mol; (21)Boiling Point: 291.7 °C at 760 mmHg; (22)Vapour Pressure: 0.00192 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Cc1cc(C(=O)CBr)n(C)n1
(2) InChI: InChI=1/C7H9BrN2O/c1-5-3-6(7(11)4-8)10(2)9-5/h3H,4H2,1-2H3
(3) InChIKey: KVFFAPKXWKOIRP-UHFFFAOYAM