Name: 3-(1H-PYRROL-1-YL)BENZALDEHYDE
SKU: 129747-77-9

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Basic Information

Molecular Structure:
CAS No.:	129747-77-9
Name:	3-(1H-PYRROL-1-YL)BENZALDEHYDE
Article Data:	2

Formula:	C₁₁H₉NO
Molecular Weight:	171.199
Synonyms:	3-(1-Pyrrolyl)benzaldehyde;3-(1H-Pyrrol-1-yl)benzaldehyde;
Density:	1.06 g/cm³
Melting Point:	54 °C
Boiling Point:	311.8 °C at 760 mmHg
Flash Point:	142.4 °C
Appearance:	Light yellow powder
Hazard Symbols:	Xi
Risk Codes:	36
Safety:	24/25
PSA:	22.00000
LogP:	2.28980

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Specification

The IUPAC name of 3-(1H-Pyrrol-1-yl)benzaldehyde is 3-Pyrrol-1-ylbenzaldehyde. With the CAS registry number 129747-77-9, it is also named as Benzaldehyde,3-(1H-pyrrol-1-yl)-. In addition, its molecular formula is C₁₁H₉NO and its molecular weight is 171.19. When you are using this chemical, please avoid contact with skin and eyes.

The other characteristics of 3-(1H-Pyrrol-1-yl)benzaldehyde can be summarized as: (1)ACD/LogP: 2.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.5; (4)ACD/LogD (pH 7.4): 2.5; (5)ACD/BCF (pH 5.5): 46.91; (6)ACD/BCF (pH 7.4): 46.91; (7)ACD/KOC (pH 5.5): 546.91; (8)ACD/KOC (pH 7.4): 546.91; (9)H bond acceptors: 2; (10)H bond donors: 0; (11)Freely Rotating Bonds: 2; (12)Polar Surface Area: 22 Å²; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 52.94 cm³; (15)Molar Volume: 160.6 cm³; (16)Polarizability: 20.99×10^-24cm³; (17)Surface Tension: 42.1 dyne/cm; (18)Density: 1.06 g/cm³; (19)Flash Point: 142.4 °C; (20)Melting Point: 54 °C; (21)Enthalpy of Vaporization: 55.27 kJ/mol; (22)Boiling Point: 311.8 °C at 760 mmHg; (23)Vapour Pressure: 0.000551 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=Cc1cccc(c1)n2cccc2
(2)InChI:InChI=1/C11H9NO/c13-9-10-4-3-5-11(8-10)12-6-1-2-7-12/h1-9H
(3)InChIKey:PALTUANHIBXQMX-UHFFFAOYAX
(4)Std. InChI:InChI=1S/C11H9NO/c13-9-10-4-3-5-11(8-10)12-6-1-2-7-12/h1-9H
(5)Std. InChIKey:PALTUANHIBXQMX-UHFFFAOYSA-N