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104799-05-5 | 4-Chloro-3-ethoxycarbonylphenylisothiocyanate
CAS No: 104799-05-5 Catalog No: AG01FA7P MDL No:MFCD09800730
Product Description
Catalog Number:
AG01FA7P
Chemical Name:
4-Chloro-3-ethoxycarbonylphenylisothiocyanate
CAS Number:
104799-05-5
Molecular Formula:
C10H8ClNO2S
Molecular Weight:
241.6940
MDL Number:
MFCD09800730
IUPAC Name:
ethyl 2-chloro-5-isothiocyanatobenzoate
InChI:
InChI=1S/C10H8ClNO2S/c1-2-14-10(13)8-5-7(12-6-15)3-4-9(8)11/h3-5H,2H2,1H3
InChI Key:
PYFNFPMNERQSOK-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cc(N=C=S)ccc1Cl
Properties
Complexity:
279
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
240.996g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
241.689g/mol
Monoisotopic Mass:
240.996g/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
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