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177476-75-4 | BENZONITRILE, 3-METHOXY-4-NITRO-
CAS No: 177476-75-4 Catalog No: AG0025BP MDL No:MFCD11977368
Product Description
Catalog Number:
AG0025BP
Chemical Name:
BENZONITRILE, 3-METHOXY-4-NITRO-
CAS Number:
177476-75-4
Molecular Formula:
C8H6N2O3
Molecular Weight:
178.1448
MDL Number:
MFCD11977368
IUPAC Name:
3-methoxy-4-nitrobenzonitrile
InChI:
InChI=1S/C8H6N2O3/c1-13-8-4-6(5-9)2-3-7(8)10(11)12/h2-4H,1H3
InChI Key:
LCBUSDDLYBHQFA-UHFFFAOYSA-N
SMILES:
COc1cc(C#N)ccc1[N+](=O)[O-]
Properties
Complexity:
240
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:
0
Isotope Atom Count:
0
Molecular Weight:
178.147g/mol
Monoisotopic Mass:
178.038g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
78.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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