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Home Other Building Blocks 4-ETHOXYCARBONYLPHENYL ISOTHIOCYANATE

4-ETHOXYCARBONYLPHENYL ISOTHIOCYANATE

CAS No.:
1205-06-7
Catalog Number:
AG003LBC
Molecular Formula:
C10H9NO2S
Molecular Weight:
207.2490
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Product Description
Catalog Number:
AG003LBC
Chemical Name:
4-ETHOXYCARBONYLPHENYL ISOTHIOCYANATE
CAS Number:
1205-06-7
Molecular Formula:
C10H9NO2S
Molecular Weight:
207.2490
MDL Number:
MFCD00022058
IUPAC Name:
ethyl 4-isothiocyanatobenzoate
InChI:
InChI=1S/C10H9NO2S/c1-2-13-10(12)8-3-5-9(6-4-8)11-7-14/h3-6H,2H2,1H3
InChI Key:
MLOJHUCMCKBDLV-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc(cc1)N=C=S
EC Number:
214-880-0
NSC Number:
294821
Properties
Complexity:
241  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
207.035g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
207.247g/mol
Monoisotopic Mass:
207.035g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
70.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Properties