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16778-84-0 | Benzoyl isothiocyanate, 4-methoxy-
CAS No: 16778-84-0 Catalog No: AG001XLO MDL No:MFCD00060379
Product Description
Catalog Number:
AG001XLO
Chemical Name:
Benzoyl isothiocyanate, 4-methoxy-
CAS Number:
16778-84-0
Molecular Formula:
C9H7NO2S
Molecular Weight:
193.2224
MDL Number:
MFCD00060379
IUPAC Name:
4-methoxybenzoyl isothiocyanate
InChI:
InChI=1S/C9H7NO2S/c1-12-8-4-2-7(3-5-8)9(11)10-6-13/h2-5H,1H3
InChI Key:
BEVJYGOHGKVXJI-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C(=O)N=C=S
Properties
Complexity:
228
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
193.02g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
193.22g/mol
Monoisotopic Mass:
193.02g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
70.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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