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114380-04-0 | Benzoic acid, 3-isothiocyanato-4-methoxy-
CAS No: 114380-04-0 Catalog No: AG000B80 MDL No:
Product Description
Catalog Number:
AG000B80
Chemical Name:
Benzoic acid, 3-isothiocyanato-4-methoxy-
CAS Number:
114380-04-0
Molecular Formula:
C9H7NO3S
Molecular Weight:
209.2218
IUPAC Name:
3-isothiocyanato-4-methoxybenzoic acid
InChI:
InChI=1S/C9H7NO3S/c1-13-8-3-2-6(9(11)12)4-7(8)10-5-14/h2-4H,1H3,(H,11,12)
InChI Key:
FDXYXFKOGQCAFR-UHFFFAOYSA-N
SMILES:
S=C=Nc1cc(ccc1OC)C(=O)O
Properties
Complexity:
263
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
209.015g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
209.219g/mol
Monoisotopic Mass:
209.015g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
91A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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