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1027160-12-8 | 1,3-Benzenediacetonitrile, 5-(dibromomethyl)-α1,α1,α3,α3-tetramethyl-
CAS No: 1027160-12-8 Catalog No: AG00087A MDL No:
Product Description
Catalog Number:
AG00087A
Chemical Name:
1,3-Benzenediacetonitrile, 5-(dibromomethyl)-α1,α1,α3,α3-tetramethyl-
CAS Number:
1027160-12-8
Molecular Formula:
C15H16Br2N2
Molecular Weight:
384.1089
IUPAC Name:
2-[3-(2-cyanopropan-2-yl)-5-(dibromomethyl)phenyl]-2-methylpropanenitrile
InChI:
InChI=1S/C15H16Br2N2/c1-14(2,8-18)11-5-10(13(16)17)6-12(7-11)15(3,4)9-19/h5-7,13H,1-4H3
InChI Key:
AJUNARPIHUBZNV-UHFFFAOYSA-N
SMILES:
N#CC(c1cc(cc(c1)C(C#N)(C)C)C(Br)Br)(C)C
Properties
Complexity:
386
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
383.966g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
384.115g/mol
Monoisotopic Mass:
381.968g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
47.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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