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Home > Nitro Compounds > 13312-80-6
13312-80-6 | Benzeneacetonitrile, α-hydroxy-4-nitro-
CAS No: 13312-80-6 Catalog No: AG0014AY MDL No:MFCD22056510
Product Description
Catalog Number:
AG0014AY
Chemical Name:
Benzeneacetonitrile, α-hydroxy-4-nitro-
CAS Number:
13312-80-6
Molecular Formula:
C8H6N2O3
Molecular Weight:
178.1448
MDL Number:
MFCD22056510
IUPAC Name:
2-hydroxy-2-(4-nitrophenyl)acetonitrile
InChI:
InChI=1S/C8H6N2O3/c9-5-8(11)6-1-3-7(4-2-6)10(12)13/h1-4,8,11H
InChI Key:
OVXMNRYLZWZZFE-UHFFFAOYSA-N
SMILES:
OC(c1ccc(cc1)[N+](=O)[O-])C#N
NSC Number:
174716
Properties
Complexity:
232
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.038g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
178.147g/mol
Monoisotopic Mass:
178.038g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
89.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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