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chloroacetyl nitrate(CAS No. 107616-70-6)

chloroacetyl nitrate C2H2ClNO4 (cas 107616-70-6) Molecular Structure

107616-70-6 Structure

Identification and Related Records

【Name】
chloroacetyl nitrate
【Iupac name】
nitro 2-chloroacetate
【CAS Registry number】
107616-70-6
【Synonyms】
Nitro 2-chloroacetate
AC1L4DRK
AKOS006387101
Acetic acid, chloro-, anhydride with nitric acid
107616-70-6
【Molecular Formula】
C2H2ClNO4 (Products with the same molecular formula)
【Molecular Weight】
139.4946
【Inchi】
InChI=1/C2H2ClNO4/c3-1-2(5)8-4(6)7/h1H2
【Canonical SMILES】
C(C(=O)O[N+](=O)[O-])Cl
【MOL File】
107616-70-6.mol

Chemical and Physical Properties

【Density】
1.563g/cm3
【Boiling Point】
213.4°C at 760 mmHg
【Vapour】
0.164mmHg at 25°C
【Refractive Index】
1.449
【Flash Point】
82.9°C
【Computed Properties】
Molecular Weight:139.49458 [g/mol]
Molecular Formula:C2H2ClNO4
XLogP3-AA:0.9
H-Bond Donor:0
H-Bond Acceptor:4
Rotatable Bond Count:2
Exact Mass:138.967235
MonoIsotopic Mass:138.967235
Topological Polar Surface Area:72.1
Heavy Atom Count:8
Formal Charge:0
Complexity:107
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:3
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:22

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