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CAS No.: | 143426-51-1 |
---|---|
Name: | [4-(1H-PYRROL-1-YL)PHENYL]METHANOL |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C11H11NO |
Molecular Weight: | 173.214 |
Synonyms: | [4-(1H-Pyrrol-1-yl)phenyl]methanol;N-(4-Hydroxymethylphenyl)pyrrole;(4-Pyrrolylphenyl)methan-1-ol; |
Density: | 1.07 g/cm3 |
Melting Point: | 102-105 °C |
Boiling Point: | 320.7 °C at 760 mmHg |
Flash Point: | 147.7 °C |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 25.16000 |
LogP: | 1.96960 |
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The Benzenemethanol,4-(1H-pyrrol-1-yl)-, with the CAS registry number 143426-51-1, is also known as N-(4-Hydroxymethylphenyl)pyrrole. It belongs to the product categories of Hydroxymethyl's; Phenyls & Phenyl-Het. This chemical's molecular formula is C11H11NO and molecular weight is 173.21. What's more, its systematic name is [4-(1H-pyrrol-1-yl)phenyl]methanol.
Physical properties of Benzenemethanol,4-(1H-pyrrol-1-yl)- are: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.9; (4)ACD/LogD (pH 7.4): 1.9; (5)ACD/BCF (pH 5.5): 16.26; (6)ACD/BCF (pH 7.4): 16.26; (7)ACD/KOC (pH 5.5): 256.2; (8)ACD/KOC (pH 7.4): 256.2; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 14.16 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: 1.07 g/cm3; (19)Flash Point: 147.7 °C; (20)Enthalpy of Vaporization: 59.37 kJ/mol; (21)Boiling Point: 320.7 °C at 760 mmHg; (22)Vapour Pressure: 0.00013 mmHg at 25°C.
Preparation: this chemical can be prepared by 4-pyrrol-1-yl-benzoic acid ethyl ester at the ambient temperature. This reaction will need reagents NaBH4, CaCl2 and solvent tetrahydrofuran. The yield is about 92%.
Uses of Benzenemethanol,4-(1H-pyrrol-1-yl)-: it can be used to produce 4-pyrrol-1-yl-benzaldehyde at the ambient temperature. It will need reagent pyridinium chlorochromate (PCC) and solvent CH2Cl2 with the reaction time of 1.5 hours. The yield is about 87%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: OCc1ccc(cc1)n2cccc
(2)InChI: InChI=1S/C11H11NO/c13-9-10-3-5-11(6-4-10)12-7-1-2-8-12/h1-8,13H,9H2
(3)InChIKey: LQQQPLUFBVYLRE-UHFFFAOYSA-N