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79763-01-2

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Basic Information
CAS No.: 79763-01-2
Name: Pyrrolomycin A
Article Data: 2
Molecular Structure:
Molecular Structure of 79763-01-2 (Pyrrolomycin A)
Formula: C4H2Cl2N2O2
Molecular Weight: 180.978
Synonyms: 2,3-Dichloro-4-nitropyrrole;Antibiotic SF 2080A;Pyrrolomycin A;
Density: 1.749 g/cm3
Boiling Point: 325.504 °C at 760 mmHg
Flash Point: 150.66 °C
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Specification

The 1H-Pyrrole,2,3-dichloro-4-nitro-, with the CAS registry number 79763-01-2, is also known as 1H-Pyrrole, 2,3-dichloro-4-nitro. This chemical's molecular formula is C4H2Cl2N2O2 and molecular weight is 180.98. What's more, both its IUPAC name and systematic name are the same which is called 2,3-Dichloro-4-nitro-1H-pyrrole. It should be stored in a cool, dry and well-ventilated place.

Physical properties about 1H-Pyrrole,2,3-dichloro-4-nitro- are: (1)ACD/LogP: 1.772; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.77; (4)ACD/LogD (pH 7.4): 1.77; (5)ACD/BCF (pH 5.5): 13.08; (6)ACD/BCF (pH 7.4): 13.08; (7)ACD/KOC (pH 5.5): 219.19; (8)ACD/KOC (pH 7.4): 219.17; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 61.61 Å2; (13)Index of Refraction: 1.634; (14)Molar Refractivity: 37.022 cm3; (15)Molar Volume: 103.499 cm3; (16)Polarizability: 14.677×10-24cm3; (17)Surface Tension: 65.199 dyne/cm; (18)Density: 1.749 g/cm3; (19)Flash Point: 150.66 °C; (20)Enthalpy of Vaporization: 54.507 kJ/mol; (21)Boiling Point: 325.504 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=[N+]([O-])c1cnc(Cl)c1Cl
(2) InChI: InChI=1S/C4H2Cl2N2O2/c5-3-2(8(9)10)1-7-4(3)6/h1,7H
(3) InChIKey: CDHAYBUDIPNGGJ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 21200ug/kg (21.2mg/kg)   Journal of Antibiotics. Vol. 34, Pg. 1363, 1981.