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1027512-94-2 | 4-Carboxy-2-fluorophenylisothiocyanate
CAS No: 1027512-94-2 Catalog No: AG01FCI7 MDL No:MFCD09800712
Product Description
Catalog Number:
AG01FCI7
Chemical Name:
4-Carboxy-2-fluorophenylisothiocyanate
CAS Number:
1027512-94-2
Molecular Formula:
C8H4FNO2S
Molecular Weight:
197.1863
MDL Number:
MFCD09800712
IUPAC Name:
3-fluoro-4-isothiocyanatobenzoic acid
InChI:
InChI=1S/C8H4FNO2S/c9-6-3-5(8(11)12)1-2-7(6)10-4-13/h1-3H,(H,11,12)
InChI Key:
YOQBEQMTKJLYCX-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(cc1F)C(=O)O
Properties
Complexity:
253
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
196.995g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
197.183g/mol
Monoisotopic Mass:
196.995g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
81.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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