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Home > Fluorides > 1027513-51-4
1027513-51-4 | 3-Methoxycarbonyl-4-fluorophenylisothiocyanate
CAS No: 1027513-51-4 Catalog No: AG01F9YY MDL No:MFCD09800731
Product Description
Catalog Number:
AG01F9YY
Chemical Name:
3-Methoxycarbonyl-4-fluorophenylisothiocyanate
CAS Number:
1027513-51-4
Molecular Formula:
C9H6FNO2S
Molecular Weight:
211.2128
MDL Number:
MFCD09800731
IUPAC Name:
methyl 2-fluoro-5-isothiocyanatobenzoate
InChI:
InChI=1S/C9H6FNO2S/c1-13-9(12)7-4-6(11-5-14)2-3-8(7)10/h2-4H,1H3
InChI Key:
WLFBHFNUPHYHIR-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(c(c1)C(=O)OC)F
Properties
Complexity:
266
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
211.01g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
211.21g/mol
Monoisotopic Mass:
211.01g/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
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