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CAS No.: | 22106-33-8 |
---|---|
Name: | 4-(1H-PYRROL-1-YL)BENZOIC ACID |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C11H9NO2 |
Molecular Weight: | 187.198 |
Synonyms: | Benzoicacid, p-pyrrol-1-yl- (8CI);4-(1-Pyrrolyl)benzoic acid;4-(1H-Pyrrol-1-yl)benzoic acid;4-Carboxyphenylpyrrole;N-(4-Carboxyphenyl)pyrrole; |
Density: | 1.18g/cm3 |
Melting Point: | 286-289 °C(lit.) |
Boiling Point: | 355.5 °C at 760 mmHg |
Flash Point: | 168.8 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-37/39 |
PSA: | 42.23000 |
LogP: | 2.17550 |
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The Benzoic acid,4-(1H-pyrrol-1-yl)-, with CAS registry number 22106-33-8, belongs to the following product categories: (1)Building Blocks; (2)Heterocyclic Building Blocks; (3)Pyrroles. It has the systematic name of 4-(1H-pyrrol-1-yl)benzoic acid. And the chemical formula of this chemical is C11H9NO2.
Physical properties of Benzoic acid,4-(1H-pyrrol-1-yl)-: (1)ACD/LogP: 2.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.09; (4)ACD/LogD (pH 7.4): -0.25; (5)ACD/BCF (pH 5.5): 1.59; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 16.34; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 31.23 Å2; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 53.79 cm3; (15)Molar Volume: 157.9 cm3; (16)Polarizability: 21.32×10-24cm3; (17)Surface Tension: 47.5 dyne/cm; (18)Density: 1.18 g/cm3; (19)Flash Point: 168.8 °C; (20)Enthalpy of Vaporization: 63.38 kJ/mol; (21)Boiling Point: 355.5 °C at 760 mmHg; (22)Vapour Pressure: 1.14E-05 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The Benzoic acid,4-(1H-pyrrol-1-yl)- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccc(cc1)n2cccc2
(2)InChI: InChI=1/C11H9NO2/c13-11(14)9-3-5-10(6-4-9)12-7-1-2-8-12/h1-8H,(H,13,14)
(3)InChIKey: NLSIIPKSANRIGS-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C11H9NO2/c13-11(14)9-3-5-10(6-4-9)12-7-1-2-8-12/h1-8H,(H,13,14)
(5)Std. InChIKey: NLSIIPKSANRIGS-UHFFFAOYSA-N