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Home > Nitro Compounds > 1233521-02-2
1233521-02-2 | 2-Methyl-5-nitrophenylacetylene
CAS No: 1233521-02-2 Catalog No: AG01FEUB MDL No:
Product Description
Catalog Number:
AG01FEUB
Chemical Name:
2-Methyl-5-nitrophenylacetylene
CAS Number:
1233521-02-2
Molecular Formula:
C9H7NO2
Molecular Weight:
161.1574
IUPAC Name:
2-ethynyl-1-methyl-4-nitrobenzene
InChI:
InChI=1S/C9H7NO2/c1-3-8-6-9(10(11)12)5-4-7(8)2/h1,4-6H,2H3
InChI Key:
SRKFXZQFDIEEDY-UHFFFAOYSA-N
SMILES:
C#Cc1cc(ccc1C)[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:
2.8
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