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1000577-91-2 | Benzonitrile, 3-bromo-4-isothiocyanato-
CAS No: 1000577-91-2 Catalog No: AG0000RL MDL No:MFCD09800816
Product Description
Catalog Number:
AG0000RL
Chemical Name:
Benzonitrile, 3-bromo-4-isothiocyanato-
CAS Number:
1000577-91-2
Molecular Formula:
C8H3BrN2S
Molecular Weight:
239.0918
MDL Number:
MFCD09800816
IUPAC Name:
3-bromo-4-isothiocyanatobenzonitrile
InChI:
InChI=1S/C8H3BrN2S/c9-7-3-6(4-10)1-2-8(7)11-5-12/h1-3H
InChI Key:
TXSYSARBLBVCHQ-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(cc1Br)C#N
Properties
Complexity:
251
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
237.92g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
239.09g/mol
Monoisotopic Mass:
237.92g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
68.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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