-
Name
pyoluteorin
- EINECS
- CAS No. 25683-07-2
- Article Data7
- CAS DataBase
- Density 1.632 g/cm3
- Solubility
- Melting Point 174-175 °C (decomp)
- Formula C11H7Cl2NO3
- Boiling Point 436.9 °C at 760 mmHg
- Molecular Weight 272.087
- Flash Point 218 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Ketone,4,5-dichloropyrrol-2-yl 2,6-dihydroxyphenyl (7CI,8CI);Pyoluteorin (6CI);NSC143092;
- PSA 73.32000
- LogP 2.96370
Pyoluteorin Standards and Recommendations
DOT Classification: 3; Label: Flammable Liquid
Pyoluteorin Specification
The Pyoluteorin, with the CAS registry number 25683-07-2, is also known as Ketone, 4,5-dichloropyrrol-2-yl 2,6-dihydroxyphenyl. This chemical's molecular formula is C11H7Cl2NO3 and molecular weight is 272.08418. Its IUPAC name is called (4,5-dichloro-1H-pyrrol-2-yl)-(2,6-dihydroxyphenyl)methanone. What's more, this chemical's classification codes are Drug / Therapeutic Agent; Natural Product.
Physical properties of Pyoluteorin: (1)ACD/LogP: 3.78; (2)ACD/LogD (pH 5.5): 3.77; (3)ACD/LogD (pH 7.4): 3.46; (4)ACD/BCF (pH 5.5): 430.64; (5)ACD/BCF (pH 7.4): 212.42; (6)ACD/KOC (pH 5.5): 2663.93; (7)ACD/KOC (pH 7.4): 1314.04; (8)#H bond acceptors: 4; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.694; (12)Molar Refractivity: 64.03 cm3; (13)Molar Volume: 166.6 cm3; (14)Surface Tension: 73.7 dyne/cm; (15)Density: 1.632 g/cm3; (16)Flash Point: 218 °C; (17)Enthalpy of Vaporization: 72.01 kJ/mol; (18)Boiling Point: 436.9 °C at 760 mmHg; (19)Vapour Pressure: 3.06E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C(=C1)O)C(=O)C2=CC(=C(N2)Cl)Cl)O
(2)InChI: InChI=1S/C11H7Cl2NO3/c12-5-4-6(14-11(5)13)10(17)9-7(15)2-1-3-8(9)16/h1-4,14-16H
(3)InChIKey: JPGWTZORMBTNMF-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 45mg/kg (45mg/kg) | "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 5, Pg. 48, 1981. | |
| mouse | LD50 | oral | 125mg/kg (125mg/kg) | "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 5, Pg. 48, 1981. |
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