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Name |
1H-Pyrazole,3-(bromomethyl)- |
EINECS | N/A |
CAS No. | 102846-12-8 | Density | 1.779 g/cm3 |
PSA | 28.68000 | LogP | 1.30460 |
Solubility | N/A | Melting Point |
N/A |
Formula | C4H5BrN2 | Boiling Point | 285.9 °C at 760 mmHg |
Molecular Weight | 161.001 | Flash Point | 126.7 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
3-(Bromomethyl)-1H-pyrazole; |
Article Data | 1 |
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