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51422-01-6

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Basic Information
CAS No.: 51422-01-6
Name: Pyrimidine, 4-chloro-6-fluoro- (9CI)
Molecular Structure:
Molecular Structure of 51422-01-6 (Pyrimidine, 4-chloro-6-fluoro- (9CI))
Formula: C4H2ClFN2
Molecular Weight: 132.5235
Synonyms: Pyrimidine, 4-chloro-6-fluoro;4-chloro-6-fluoropyrimidine;4-Chloro-6-fluoro-pyrimidine;Pyrimidine, 4-chloro-6-fluoro-;
Density: 1.439 g/cm3
Boiling Point: 169.9 °C at 760 mmHg
Flash Point: 56.6 °C
PSA: 25.78000
LogP: 1.26910
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Specification

The Pyrimidine, 4-chloro-6-fluoro- (9CI), with the CAS registry number 51422-01-6, has the systematic name of 4-chloro-6-fluoropyrimidine. It belongs to the following product categories: Pyrimidine; Pyridines, Pyrimidines, Purines and Pteredines. And the molecular formula of the chemical is C4H2ClFN2.

The characteristics of Pyrimidine, 4-chloro-6-fluoro- (9CI) are as followings: (1)ACD/LogP: 0.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.08; (4)ACD/LogD (pH 7.4): 0.08; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 26.35; (8)ACD/KOC (pH 7.4): 26.35; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 25.78 Å2; (13)Index of Refraction: 1.505; (14)Molar Refractivity: 27.32 cm3; (15)Molar Volume: 92 cm3; (16)Polarizability: 10.83×10-24cm3; (17)Surface Tension: 45.1 dyne/cm; (18)Density: 1.439 g/cm3; (19)Flash Point: 56.6 °C; (20)Enthalpy of Vaporization: 38.96 kJ/mol; (21)Boiling Point: 169.9 °C at 760 mmHg; (22)Vapour Pressure: 2 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1ncnc(F)c1
(2)InChI: InChI=1/C4H2ClFN2/c5-3-1-4(6)8-2-7-3/h1-2H
(3)InChIKey: DLAFWIYXXOBITQ-UHFFFAOYAM