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155863-31-3 | Benzene, 1-(bromomethyl)-3-isothiocyanato-
CAS No: 155863-31-3 Catalog No: AG001OB2 MDL No:
Product Description
Catalog Number:
AG001OB2
Chemical Name:
Benzene, 1-(bromomethyl)-3-isothiocyanato-
CAS Number:
155863-31-3
Molecular Formula:
C8H6BrNS
Molecular Weight:
228.1089
IUPAC Name:
1-(bromomethyl)-3-isothiocyanatobenzene
InChI:
InChI=1S/C8H6BrNS/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H,5H2
InChI Key:
OTUFZEMMKGWNCT-UHFFFAOYSA-N
SMILES:
S=C=Nc1cccc(c1)CBr
Properties
Complexity:
166
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.94g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
228.107g/mol
Monoisotopic Mass:
226.94g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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