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17608-09-2 | Benzene, 1-(isothiocyanatomethyl)-2-methoxy-
CAS No: 17608-09-2 Catalog No: AG0021EV MDL No:MFCD00041111
Product Description
Catalog Number:
AG0021EV
Chemical Name:
Benzene, 1-(isothiocyanatomethyl)-2-methoxy-
CAS Number:
17608-09-2
Molecular Formula:
C9H9NOS
Molecular Weight:
179.2389
MDL Number:
MFCD00041111
IUPAC Name:
1-(isothiocyanatomethyl)-2-methoxybenzene
InChI:
InChI=1S/C9H9NOS/c1-11-9-5-3-2-4-8(9)6-10-7-12/h2-5H,6H2,1H3
InChI Key:
HUYOVUYNRGOCLZ-UHFFFAOYSA-N
SMILES:
S=C=NCc1ccccc1OC
Properties
Complexity:
177
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:
0
Isotope Atom Count:
0
Molecular Weight:
179.237g/mol
Monoisotopic Mass:
179.04g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
53.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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