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1-(4-Bromophenyl)-2,5-dimethyl-1H-pyrrole

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Name

1-(4-Bromophenyl)-2,5-dimethyl-1H-pyrrole

EINECS N/A
CAS No. 5044-24-6 Density 1.31 g/cm3
PSA 4.93000 LogP 3.85660
Solubility N/A Melting Point 75-77 ºC
Formula C12H12BrN Boiling Point 320.2 ºC at 760 mmHg
Molecular Weight 250.138 Flash Point 147.5 ºC
Transport Information N/A Appearance powder
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 5044-24-6 (1-(4-Bromophenyl)-2,5-dimethyl-1H-pyrrole) Hazard Symbols Xi
Synonyms

Pyrrole,1-(p-bromophenyl)-2,5-dimethyl- (7CI,8CI);1-(4-Bromophenyl)-2,5-dimethylpyrrole;2,5-Dimethyl-1-(4-bromophenyl)pyrrole;N-(p-Bromophenyl)-2,5-dimethylpyrrole;

Article Data 38

1-(4-Bromophenyl)-2,5-dimethyl-1H-pyrrole Specification

The IUPAC name of 1-(4-Bromophenyl)-2,5-dimethyl-1H-pyrrole is 1-(4-Bromophenyl)-2,5-dimethylpyrrole. With the CAS registry number 5044-24-6, it is also named as 1H-Pyrrole,1-(4-bromophenyl)-2,5-dimethyl-. The product's molecular formula is C12H12BrN and its molecular weight is 250.13. In addition, it is powder, which should be stored in dark, sealed, cool and dry place. 

The other characteristics of 1-(4-Bromophenyl)-2,5-dimethyl-1H-pyrrole can be summarized as: (1)ACD/LogP: 4.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.77; (4)ACD/LogD (pH 7.4): 4.77; (5)ACD/BCF (pH 5.5): 2492.42; (6)ACD/BCF (pH 7.4): 2492.42; (7)ACD/KOC (pH 5.5): 9395; (8)ACD/KOC (pH 7.4): 9395; (9)H bond acceptors: 1; (10)H bond donors: 0; (11)Freely Rotating Bonds: 1; (12)Polar Surface Area: 4.93 Å2; (13)Index of Refraction: 1.586; (14)Molar Refractivity: 63.89 cm3; (15)Molar Volume: 190.3 cm3; (16)Polarizability: 25.32×10-24cm3; (17)Surface Tension: 37.4 dyne/cm; (18)Density: 1.31 g/cm3; (19)Flash Point: 147.5 °C; (20)Melting Point: 75-77 °C; (21)Enthalpy of Vaporization: 53.95 kJ/mol; (22)Boiling Point: 320.2 °C at 760 mmHg; (23)Vapour Pressure: 0.000604 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:Brc1ccc(cc1)n2c(ccc2C)C
(2)InChI:InChI=1/C12H12BrN/c1-9-3-4-10(2)14(9)12-7-5-11(13)6-8-12/h3-8H,1-2H3
(3)InChIKey:OURHFEVMTCZQLA-UHFFFAOYAK
(4)Std. InChI:InChI=1S/C12H12BrN/c1-9-3-4-10(2)14(9)12-7-5-11(13)6-8-12/h3-8H,1-2H3
(5)Std. InChIKey:OURHFEVMTCZQLA-UHFFFAOYSA-N

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