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9H-Purine,6-chloro-2-fluoro-(CAS No. 1651-29-2)

9H-Purine,6-chloro-2-fluoro- C5H2ClFN4 (cas 1651-29-2) Molecular Structure

1651-29-2 Structure

Identification and Related Records

【Name】
9H-Purine,6-chloro-2-fluoro-
【Iupac name】
6-chloro-2-fluoro-7H-purine
【CAS Registry number】
1651-29-2
【Synonyms】
1H-Purine,6-chloro-2-fluoro- (9CI)
Purine, 6-chloro-2-fluoro- (6CI,8CI)
2-Fluoro-6-chloropurine
6-Chloro-2-fluoro-9H-purine
NSC 37363
【Molecular Formula】
C5H2ClFN4 (Products with the same molecular formula)
【Molecular Weight】
172.55
【Inchi】
InChI=1/C11H7F17O/c12-4(13,2-1-3-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h29H,1-3H2
【Canonical SMILES】
C1=NC2=C(N1)C(=NC(=N2)F)Cl
【MOL File】
1651-29-2.mol

Chemical and Physical Properties

【Appearance】
Almost White Crystalline Powder
【Density】
1.766 g/cm3
【Melting Point】
162-163℃
【Boiling Point】
553.2 °C at 760 mmHg
【Vapour】
0.101mmHg at 25°C
【Refractive Index】
1.304
【Flash Point】
288.4 °C
【Computed Properties】
Molecular Weight:172.547583 [g/mol]
Molecular Formula:C5H2ClFN4
XLogP3:1.2
H-Bond Donor:1
H-Bond Acceptor:1
Rotatable Bond Count:0
Tautomer Count:4
Exact Mass:171.995202
MonoIsotopic Mass:171.995202
Topological Polar Surface Area:54.5
Heavy Atom Count:11
Formal Charge:0
Complexity:157
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Cation Count:2
Feature 3D Ring Count:2
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xi: Irritant;Xn: Harmful;
【Risk Statements】
R36/37/38
【Safety Statements 】
26-36/37/39

Supplier Location

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