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1027513-31-0 | 4-Ethoxycarbonyl-2-chlorophenylisothiocyanate
CAS No: 1027513-31-0 Catalog No: AG01FA7J MDL No:MFCD09800723
Product Description
Catalog Number:
AG01FA7J
Chemical Name:
4-Ethoxycarbonyl-2-chlorophenylisothiocyanate
CAS Number:
1027513-31-0
Molecular Formula:
C10H8ClNO2S
Molecular Weight:
241.6940
MDL Number:
MFCD09800723
IUPAC Name:
ethyl 3-chloro-4-isothiocyanatobenzoate
InChI:
InChI=1S/C10H8ClNO2S/c1-2-14-10(13)7-3-4-9(12-6-15)8(11)5-7/h3-5H,2H2,1H3
InChI Key:
JMUQACIVVZTISD-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc(c(c1)Cl)N=C=S
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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