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163085-14-1 | Acetonitrile, tetrahydrate (9CI)
CAS No: 163085-14-1 Catalog No: AG001TOQ MDL No:
Product Description
Catalog Number:
AG001TOQ
Chemical Name:
Acetonitrile, tetrahydrate (9CI)
CAS Number:
163085-14-1
Molecular Formula:
C2H11NO4
Molecular Weight:
113.1130
IUPAC Name:
acetonitrile;tetrahydrate
InChI:
InChI=1S/C2H3N.4H2O/c1-2-3;;;;/h1H3;4*1H2
InChI Key:
BURPMYNRCNCUDB-UHFFFAOYSA-N
SMILES:
CC#N.O.O.O.O
Properties
Complexity:
29.3
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
5
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
113.069g/mol
Formal Charge:
0
Heavy Atom Count:
7
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
113.113g/mol
Monoisotopic Mass:
113.069g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
27.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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