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13196-54-8 | Benzeneacetonitrile, 4-[bis(2-chloroethyl)amino]-α-phenyl-
CAS No: 13196-54-8 Catalog No: AG000ZYV MDL No:
Product Description
Catalog Number:
AG000ZYV
Chemical Name:
Benzeneacetonitrile, 4-[bis(2-chloroethyl)amino]-α-phenyl-
CAS Number:
13196-54-8
Molecular Formula:
C18H18Cl2N2
Molecular Weight:
333.2549
IUPAC Name:
2-[4-[bis(2-chloroethyl)amino]phenyl]-2-phenylacetonitrile
InChI:
InChI=1S/C18H18Cl2N2/c19-10-12-22(13-11-20)17-8-6-16(7-9-17)18(14-21)15-4-2-1-3-5-15/h1-9,18H,10-13H2
InChI Key:
JSUXVEZROQAZGR-UHFFFAOYSA-N
SMILES:
ClCCN(c1ccc(cc1)C(c1ccccc1)C#N)CCCl
NSC Number:
67131
Properties
Complexity:
345
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
332.085g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
333.256g/mol
Monoisotopic Mass:
332.085g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
27A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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