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921771-98-4

921771-98-4 | Benzene, 1-chloro-2-[(1S,2S)-2-nitro-1-(nitromethyl)butyl]-

CAS No: 921771-98-4 Catalog No: AG006GKF MDL No:

Product Description

Catalog Number:
AG006GKF
Chemical Name:
Benzene, 1-chloro-2-[(1S,2S)-2-nitro-1-(nitromethyl)butyl]-
CAS Number:
921771-98-4
Molecular Formula:
C11H13ClN2O4
Molecular Weight:
272.6849
IUPAC Name:
1-chloro-2-[(2S,3S)-1,3-dinitropentan-2-yl]benzene
InChI:
InChI=1S/C11H13ClN2O4/c1-2-11(14(17)18)9(7-13(15)16)8-5-3-4-6-10(8)12/h3-6,9,11H,2,7H2,1H3/t9-,11+/m1/s1
InChI Key:
IAFOIULYJHSMEZ-KOLCDFICSA-N
SMILES:
CC[C@@H]([C@@H](c1ccccc1Cl)C[N+](=O)[O-])[N+](=O)[O-]

Properties

Complexity:
302  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
2  
Defined Bond Stereocenter Count:
0
Exact Mass:
272.056g/mol
Formal Charge:
0
Heavy Atom Count:
18  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
272.685g/mol
Monoisotopic Mass:
272.056g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
91.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1  

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