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| CAS No.: | 16851-82-4 |
|---|---|
| Name: | 1-(PHENYLSULFONYL)PYRROLE |
| Article Data: | 37 |
| Molecular Structure: | |
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| Formula: | C10H9NO2S |
| Molecular Weight: | 207.253 |
| Synonyms: | Pyrrole,1-(phenylsulfonyl)- (8CI);1-(Benzenesulfonyl)-1H-pyrrole;1-(Phenylsulfonyl)-1H-pyrrole;1-(Phenylsulfonyl)pyrrole;N-(Benzenesulfonyl)pyrrole;N-Phenylsulfonylpyrrole;NSC 102019; |
| EINECS: | -0 |
| Density: | 1.23 g/cm3 |
| Melting Point: | 88-91 °C(lit.) |
| Boiling Point: | 368.9 °C at 760 mmHg |
| Flash Point: | 176.9 °C |
| Appearance: | beige to light brown crystals or cryst. powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 47.45000 |
| LogP: | 2.80590 |
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Specification
The 1H-Pyrrole,1-(phenylsulfonyl)-, with CAS registry number 16851-82-4, belongs to the following product categories: (1)Pyrroles & Indoles; (2)Building Blocks; (3)Heterocyclic Building Blocks; (4)Pyrroles. It has the systematic name of 1-(phenylsulfonyl)-1H-pyrrole. This chemical is a kind of beige to light brown crystals or cryst. powder. And the chemical formula of this chemical is C10H9NO2S.
Physical properties of 1H-Pyrrole,1-(phenylsulfonyl)-: (1)ACD/LogP: 2.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.27; (4)ACD/LogD (pH 7.4): 2.27; (5)ACD/BCF (pH 5.5): 31.34; (6)ACD/BCF (pH 7.4): 31.34; (7)ACD/KOC (pH 5.5): 409.78; (8)ACD/KOC (pH 7.4): 409.78; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 47.45 Å2; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 57.24 cm3; (15)Molar Volume: 167.6 cm3; (16)Polarizability: 22.69×10-24cm3; (17)Surface Tension: 50.1 dyne/cm; (18)Density: 1.23 g/cm3; (19)Flash Point: 176.9 °C; (20)Enthalpy of Vaporization: 61.57 kJ/mol; (21)Boiling Point: 368.9 °C at 760 mmHg; (22)Vapour Pressure: 1.23E-05 mmHg at 25°C.
Preparation: this chemical can be prepared by benzenesulfonyl chloride and pyrrole. This reaction will need reagent NaOH.
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When you are using this chemical, please be cautious about it as the following:
The 1H-Pyrrole,1-(phenylsulfonyl)- 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=S(=O)(c1ccccc1)n2cccc2
(2)InChI: InChI=1/C10H9NO2S/c12-14(13,11-8-4-5-9-11)10-6-2-1-3-7-10/h1-9H
(3)InChIKey: PPPXRIUHKCOOMU-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C10H9NO2S/c12-14(13,11-8-4-5-9-11)10-6-2-1-3-7-10/h1-9H
(5)Std. InChIKey: PPPXRIUHKCOOMU-UHFFFAOYSA-N