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

Name
1-(4-Bromophenyl)-2,5-dimethyl-1H-pyrrole
EINECS
CAS No. 5044-24-6
Article Data38
CAS DataBase
Density 1.31 g/cm³
Solubility
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
Appearance powder
Safety
Risk Codes
Molecular Structure
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;
PSA 4.93000
LogP 3.85660

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

Product Name

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

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

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