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81431-98-3 | Benzonitrile,2-isothiocyanato-
CAS No: 81431-98-3 Catalog No: AG005KK6 MDL No:MFCD00060361
Product Description
Catalog Number:
AG005KK6
Chemical Name:
Benzonitrile,2-isothiocyanato-
CAS Number:
81431-98-3
Molecular Formula:
C8H4N2S
Molecular Weight:
160.1958
MDL Number:
MFCD00060361
IUPAC Name:
2-isothiocyanatobenzonitrile
InChI:
InChI=1S/C8H4N2S/c9-5-7-3-1-2-4-8(7)10-6-11/h1-4H
InChI Key:
GDHYPPBFBJXNRE-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccccc1C#N
Properties
Complexity:
222
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
160.01g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
160.194g/mol
Monoisotopic Mass:
160.01g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
68.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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