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16024-82-1 | Benzoic acid, 2-isothiocyanato-, methyl ester
CAS No: 16024-82-1 Catalog No: AG001RSQ MDL No:MFCD00041062
Product Description
Catalog Number:
AG001RSQ
Chemical Name:
Benzoic acid, 2-isothiocyanato-, methyl ester
CAS Number:
16024-82-1
Molecular Formula:
C9H7NO2S
Molecular Weight:
193.2224
MDL Number:
MFCD00041062
IUPAC Name:
methyl 2-isothiocyanatobenzoate
InChI:
InChI=1S/C9H7NO2S/c1-12-9(11)7-4-2-3-5-8(7)10-6-13/h2-5H,1H3
InChI Key:
UNXVHBOJSCWVCD-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccccc1C(=O)OC
EC Number:
240-164-2
Properties
Complexity:
236
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:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
193.22g/mol
Monoisotopic Mass:
193.02g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
70.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
Literature
| Title | Journal |
|---|---|
| Utility of methyl 2-isothiocyanatobenzoate in the synthesis of some new quinazoline derivatives as potential anticancer and radiosensitizing agents. | Arzneimittel-Forschung 20110101 |
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