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Home > Nitro Compounds > 113639-27-3
113639-27-3 | Benzene, 1,4-diethynyl-2-nitro-
CAS No: 113639-27-3 Catalog No: AG00097T MDL No:MFCD23135702
Product Description
Catalog Number:
AG00097T
Chemical Name:
Benzene, 1,4-diethynyl-2-nitro-
CAS Number:
113639-27-3
Molecular Formula:
C10H5NO2
Molecular Weight:
171.1522
MDL Number:
MFCD23135702
IUPAC Name:
1,4-diethynyl-2-nitrobenzene
InChI:
InChI=1S/C10H5NO2/c1-3-8-5-6-9(4-2)10(7-8)11(12)13/h1-2,5-7H
InChI Key:
CWBMRLUVZIIYHK-UHFFFAOYSA-N
SMILES:
C#Cc1ccc(c(c1)[N+](=O)[O-])C#C
Properties
Complexity:
298
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
171.032g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
171.155g/mol
Monoisotopic Mass:
171.032g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
45.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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