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Home > Nitro Compounds > 187869-73-4
187869-73-4 | Benzene, 4-ethynyl-2-methyl-1-nitro-
CAS No: 187869-73-4 Catalog No: AG002GJ0 MDL No:MFCD11041431
Product Description
Catalog Number:
AG002GJ0
Chemical Name:
Benzene, 4-ethynyl-2-methyl-1-nitro-
CAS Number:
187869-73-4
Molecular Formula:
C9H7NO2
Molecular Weight:
161.1574
MDL Number:
MFCD11041431
IUPAC Name:
4-ethynyl-2-methyl-1-nitrobenzene
InChI:
InChI=1S/C9H7NO2/c1-3-8-4-5-9(10(11)12)7(2)6-8/h1,4-6H,2H3
InChI Key:
GCRZVQMEJMEFFN-UHFFFAOYSA-N
SMILES:
C#Cc1ccc(c(c1)C)[N+](=O)[O-]
Properties
Complexity:
222
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
161.048g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
161.16g/mol
Monoisotopic Mass:
161.048g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
45.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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