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72076-50-7 | dimethyl 5-isothiocyanatobenzene-1,3-dicarboxylate
CAS No: 72076-50-7 Catalog No: AG005DAL MDL No:MFCD06809670
Product Description
Catalog Number:
AG005DAL
Chemical Name:
dimethyl 5-isothiocyanatobenzene-1,3-dicarboxylate
CAS Number:
72076-50-7
Molecular Formula:
C11H9NO4S
Molecular Weight:
251.2585
MDL Number:
MFCD06809670
IUPAC Name:
dimethyl 5-isothiocyanatobenzene-1,3-dicarboxylate
InChI:
InChI=1S/C11H9NO4S/c1-15-10(13)7-3-8(11(14)16-2)5-9(4-7)12-6-17/h3-5H,1-2H3
InChI Key:
SEFVBTNZOHDLLS-UHFFFAOYSA-N
SMILES:
S=C=Nc1cc(cc(c1)C(=O)OC)C(=O)OC
Properties
Complexity:
327
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.025g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
251.256g/mol
Monoisotopic Mass:
251.025g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
97A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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