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1H-Pyrrole-2-carboxaldehyde,4-(4-fluorobenzoyl)-1-methyl-

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Name

1H-Pyrrole-2-carboxaldehyde,4-(4-fluorobenzoyl)-1-methyl-

EINECS N/A
CAS No. 128843-61-8 Density 1.2 g/cm3
PSA 39.07000 LogP 2.20770
Solubility N/A Melting Point 120-122 °C
Formula C13H10FNO2 Boiling Point 395.4 °C at 760 mmHg
Molecular Weight 231.2224 Flash Point 192.9 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 128843-61-8 (4-(4-FLUOROBENZOYL)-1-METHYL-1H-PYRROLE-2-CARBALDEHYDE) Hazard Symbols IrritantXi
Synonyms

Carbaldehyde;

Article Data 4

1H-Pyrrole-2-carboxaldehyde,4-(4-fluorobenzoyl)-1-methyl- Specification

The 1H-Pyrrole-2-carboxaldehyde,4-(4-fluorobenzoyl)-1-methyl-, with the CAS registry number of 128843-61-8, is also known as Carbaldehyde. Its molecular formula is C13H10FNO2 and molecular weight is 231.22. What's more, its IUPAC name is 4-(4-Fluorobenzoyl)-1-methylpyrrole-2-carbaldehyde.

Physical properties about the 1H-Pyrrole-2-carboxaldehyde,4-(4-fluorobenzoyl)-1-methyl- are: (1)ACD/LogP: 2.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.09; (4)ACD/LogD (pH 7.4): 2.09; (5)ACD/BCF (pH 5.5): 22.99; (6)ACD/BCF (pH 7.4): 22.99; (7)ACD/KOC (pH 5.5): 328.24; (8)ACD/KOC (pH 7.4): 328.24; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)Polar Surface Area: 39.07 Å2; (12)Index of Refraction: 1.565; (13)Molar Refractivity: 62.7 cm3; (14)Molar Volume: 192.2 cm3; (15)Surface Tension: 40.4 dyne/cm; (16)Density: 1.2 g/cm3; (17)Flash Point: 192.9 °C; (18)Enthalpy of Vaporization: 64.56 kJ/mol; (19)Boiling Point: 395.4 °C at 760 mmHg; (20)Vapour Pressure: 1.84E-06 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In addition, during using it, wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1cc(C=O)n(c1)C)c2ccc(F)cc2
(2) InChI: InChI=1/C13H10FNO2/c1-15-7-10(6-12(15)8-16)13(17)9-2-4-11(14)5-3-9/h2-8H,1H3
(3) InChIKey: GNMRXQTZWYXHMO-UHFFFAOYAW

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