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302577-18-0 | Benzeneethanol, 4-isothiocyanato-
CAS No: 302577-18-0 Catalog No: AG002ZD9 MDL No:
Product Description
Catalog Number:
AG002ZD9
Chemical Name:
Benzeneethanol, 4-isothiocyanato-
CAS Number:
302577-18-0
Molecular Formula:
C9H9NOS
Molecular Weight:
179.2389
IUPAC Name:
2-(4-isothiocyanatophenyl)ethanol
InChI:
InChI=1S/C9H9NOS/c11-6-5-8-1-3-9(4-2-8)10-7-12/h1-4,11H,5-6H2
InChI Key:
AEALBEZJYDCIQP-UHFFFAOYSA-N
SMILES:
OCCc1ccc(cc1)N=C=S
Properties
Complexity:
169
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.04g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
179.237g/mol
Monoisotopic Mass:
179.04g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
64.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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