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4542-29-4 | delta2,alpha-Benzothiazolineacetonitrile (8CI)
CAS No: 4542-29-4 Catalog No: AG00DSDS MDL No:
Product Description
Catalog Number:
AG00DSDS
Chemical Name:
delta2,alpha-Benzothiazolineacetonitrile (8CI)
CAS Number:
4542-29-4
IUPAC Name:
(2E)-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile
InChI:
InChI=1S/C9H6N2S/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-5,11H/b9-5+
InChI Key:
MYEWCOGOTVNXHD-WEVVVXLNSA-N
Properties
Complexity:
251
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
174.025g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
174.221g/mol
Monoisotopic Mass:
174.025g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
61.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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