Name: 6-Chloro-5-Nitropyrimidine-2,4-Diol
SKU: 6630-30-4

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Basic Information

Molecular Structure:
CAS No.:	6630-30-4
Name:	6-Chloro-5-Nitropyrimidine-2,4-Diol
Article Data:	7

Formula:	C₄H₂ClN₃O₄
Molecular Weight:	191.52938
Synonyms:	Uracil,6-chloro-5-nitro- (6CI,8CI);6-Chloro-1,2,3,4-tetrahydro-5-nitro-2,4-dioxopyrimidine;6-Chloro-5-nitrouracil;NSC 60045;6-Chloro-5-nitropyrimidine-2,4(1H,3H)-dione;
Density:	1.85 g/cm³
Boiling Point:	469.3 °C at 760 mmHg
Flash Point:	237.6 °C
PSA:	112.06000
LogP:	0.97260

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Specification

The IUPAC name of 2,4(1H,3H)-Pyrimidinedione,6-chloro-5-nitro- is 6-chloro-5-nitro-1H-pyrimidine-2,4-dione. With the CAS registry number 6630-30-4, it is also named as 6-Chloro-5-nitro-2,4(1H,3H)-pyrimidinedione. In addition, its molecular formula is C₄H₂ClN₃O₄ and its molecular weight is 191.52938.

The other characteristics of 2,4(1H,3H)-Pyrimidinedione,6-chloro-5-nitro- can be summarized as: (1)ACD/LogP: -1.00; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 7; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 86.44 Å²; (11)Index of Refraction: 1.621; (12)Molar Refractivity: 36.37 cm³; (13)Molar Volume: 103.3 cm³; (14)Polarizability: 14.42×10^-24cm³; (15)Surface Tension: 76 dyne/cm; (16)Density: 1.85 g/cm³; (17)Flash Point: 237.6 °C; (18)Enthalpy of Vaporization: 75.97 kJ/mol; (19)Boiling Point: 469.3 °C at 760 mmHg; (20)Vapour Pressure: 1.97E-09 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Cl\C1=C(/[N+]([O-])=O)C(=O)NC(=O)N1
(2)InChI: InChI=1/C4H2ClN3O4/c5-2-1(8(11)12)3(9)7-4(10)6-2/h(H2,6,7,9,10)
(3)InChIKey: GPFMSTOIHBOPQA-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C4H2ClN3O4/c5-2-1(8(11)12)3(9)7-4(10)6-2/h(H2,6,7,9,10)
(5)Std. InChIKey: GPFMSTOIHBOPQA-UHFFFAOYSA-N