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16534-85-3 | Benzaldehyde, 4-isothiocyanato-
CAS No: 16534-85-3 Catalog No: AG001W3S MDL No:
Product Description
Catalog Number:
AG001W3S
Chemical Name:
Benzaldehyde, 4-isothiocyanato-
CAS Number:
16534-85-3
Molecular Formula:
C8H5NOS
Molecular Weight:
163.1964
IUPAC Name:
4-isothiocyanatobenzaldehyde
InChI:
InChI=1S/C8H5NOS/c10-5-7-1-3-8(4-2-7)9-6-11/h1-5H
InChI Key:
SKHHEIODGHNYBO-UHFFFAOYSA-N
SMILES:
O=Cc1ccc(cc1)N=C=S
Properties
Complexity:
179
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
163.009g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
163.194g/mol
Monoisotopic Mass:
163.009g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
61.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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