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102846-12-8

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Basic Information
CAS No.: 102846-12-8
Name: 3-(bromomethyl)-1H-pyrazole
Article Data: 1
Molecular Structure:
Molecular Structure of 102846-12-8 (3-(bromomethyl)-1H-pyrazole)
Formula: C4H5BrN2
Molecular Weight: 161.001
Synonyms: 3-(Bromomethyl)-1H-pyrazole;
Density: 1.779 g/cm3
Boiling Point: 285.9 °C at 760 mmHg
Flash Point: 126.7 °C
PSA: 28.68000
LogP: 1.30460
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Specification

The 1H-Pyrazole, 3-(bromomethyl)- has CAS registry number 102846-12-8. This chemical's molecular formula is C4H5BrN2 and molecular weight is 161.001. What's more, its systematic name is 3-(Bromomethyl)-1H-pyrazole.

Physical properties about 1H-Pyrazole, 3-(bromomethyl)- are: (1)ACD/LogP: 1.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.02; (4)ACD/LogD (pH 7.4): 1.02; (5)ACD/BCF (pH 5.5): 3.5; (6)ACD/BCF (pH 7.4): 3.5; (7)ACD/KOC (pH 5.5): 85.26; (8)ACD/KOC (pH 7.4): 85.27; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 28.68 Å2; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 31.42 cm3; (15)Molar Volume: 90.4 cm3; (16)Polarizability: 12.45×10-24 cm3; (17)Surface Tension: 58.2 dyne/cm; (18)Density: 1.779 g/cm3; (19)Flash Point: 126.7 °C; (20)Enthalpy of Vaporization: 50.39 kJ/mol; (21)Boiling Point: 285.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00469 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: BrCc1ccnn1
(2) InChI: InChI=1/C4H5BrN2/c5-3-4-1-2-6-7-4/h1-2H,3H2,(H,6,7)
(3) InChIKey: HYCRIDFDPOZBTQ-UHFFFAOYAK